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# Charge ordering and antiferromagnetic exchange in layered molecular crystals of the 𝜃 type

## I Introduction

Layered organic molecular crystals based on the BEDT-TTF molecule \[where BEDT-TTF is bis-(ethylenedithia-tetrathiafulvalene)\] are rich examples of strongly correlated electron systems in low dimensions. The $`\kappa `$-(BEDT-TTF)2X family has many similarities to the cuprate superconductors, such as the proximity of superconductivity to an antiferromagnetic Mott-Hubbard insulating phase. It has recently been argued that the simplest strongly correlated electron model that can describe this family is a Hubbard model on an anisotropic triangular lattice at half-filling. This model should also describe the $`\beta `$-(BEDT-TTF)2X family. As the anion X or pressure is varied the $`\theta `$-(BEDT-TTF)2X family exhibits metallic, superconducting, insulating, antiferromagnetic, charge ordered, and spin gapped phases. The family $`\theta `$-(BETS)2X \[where BETS is bis-(ethylenedithio-tetraselenafulvalene)\] is also found to exhibit a metal-insulator transition with a transition temperature which varies with the anion. The recently synthesized family $`\beta ^{\prime \prime }`$-(BEDT-TTF)2SF5YSO3 where Y = CH2CF2, CH2, CHF has attracted considerable interest from chemists because the anion is purely organic and Y = CH2CF2 is the first purely organic superconductor. Insulating, charge ordered and spin gapped phases are observed for different anions.

Given the complexity of the details of the chemistry, crystal structure and band structures of these materials it is important to define the simplest possible many-body Hamiltonian that can capture the essential physics. This is similar in spirit to the way one studies the Hubbard and $`tJ`$ models on a square lattice in order to understand the cuprate superconductors. Several previous studies of the metal-insulator transition and the magnetic properties of the insulating phase of the $`\theta `$ family have been interpreted in terms of the Hubbard model. However, this is inadequate because, at quarter filling, the Hubbard model is expected to be metallic. Following Seo, we argue that the nearest neighbour Coulomb repulsion $`V`$ plays a crucial role in these materials. This has been emphasized before for other organics.

Specifically, the simplest possible strongly correlated electron model that can describe the competition between all of the above phases is the extended Hubbard model (or a $`tV`$ model with no double occupancy) at quarter-filling on a square lattice. We show that in the charge-ordered insulating phase antiferromagnetic interactions arise due to a novel fourth-order superexchange around a plaquette on the square lattice. We then consider the SU(N) generalization of the $`tV`$ model and perform a slave boson study which becomes exact in the limit of large N. We find there is a critical value of the ratio $`V/t`$, above which the metallic Fermi liquid phase undergoes an instability to a charge ordered state.

### A  Review of experimental properties of $`\theta `$-(BEDT-TTF)2X

Properties of the $`\theta `$-(BEDT-TTF)2X family have recently been reviewed by Mori et al. and Seo. The arrangement of the BEDT-TTF or BETS molecules within a layer of the $`\theta `$ structure is shown in Fig. 1. For most anions, X, the materials undergo a metal-insulator transition at a temperature that decreases with increasing band-width; the latter is directly correlated with the angle between the molecules within the layers (see Fig. 2). The temperature at which the metal-insulator transition occurs generally increases with increasing pressure.

$`\theta `$-(BDT-TTP)2Cu(NCS)2 undergoes a metal-insulator transition at 250 K. At low temperatures the charge gap deduced from the activation energy of the conductivity is about 100 meV. Raman-active vibrational modes (associated with the stretching of carbon-carbon double bonds) of the BPT-TTP molecules are sensitive to the charge on the molecule. In the insulating phase these modes split, consistent with charge ordering. Evidence for short-range charge ordering along the c-axis direction (the vertical direction in Fig. 1) was found in the insulating phase of X=CsCo(SCN)4 by x-ray scattering. For X=CsZn(SCN)4, the principal axes of the g-tensor associated with electron spin resonance undergo a rotation at 20 K; this has been interpreted as a change in the electronic state. For X=RbZn(SCN)4 there is a metal-insulator transition at 190 K; there is then a dimerization in the c-direction. The magnetic susceptibility shows no features at this transition and between 50 and 190 K has been fit to that for a two-dimensional antiferromagnetic Heisenberg model with exchange $`J`$ = 100 K. Below 50 K the susceptibility is consistent with a spin gap of about 45 K. There is evidence from nuclear magnetic resonance for charge ordering below 190 K and of a spin gap below 10 K. For X= Cu2(CN)\[N(CN)2\]2 there is a metal-insulator transition at 220 K; the charge gap at low temperatures is about 200 meV. The magnetic susceptibility shows no features at this transition and between 33 and 220 K has been fit to that for a two-dimensional antiferromagnetic Heisenberg model with $`J`$ = 48 K. There is no sign of Neel order but below 30 K the susceptibility decreases rapidly, suggesting formation of a spin gap. The only member of the $`\theta `$-(BEDT-TTF)2X family that is superconducting is X=I3 which has a transition temperature of 3.6 K. The Fermi surface of the metallic phase has been mapped out using angular-dependent magnetoresistance and magnetic oscillations. Several of the $`\theta `$-(BETS)2X family undergo a metal-insulator transition and several are metallic down to 4 K (see Table I).

$`\theta `$-(C1TET-TTF)2Br \[where C1TET-TTF is bis(methylthio)ethylenedithio-tetrathiofulvalene\] is an insulator with a charge gap of 600 meV. The magnetic susceptibility between 8 and 290 K has been fit to that for a two-dimensional antiferromagnetic Heisenberg model with $`J`$ = 6 K. Below 3 K the susceptibility depends on the field direction, suggesting the formation of Neel order.

As emphasized by Mori, and illustrated schematically in Figure 2, Table I shows the general trend that as the band width (which is roughly proportional to $`t_p`$) increases the transition of the metal-insulator transition decreases.

## II The extended Hubbard model

The arrangement of the BEDT-TTF molecules within a layer of $`\theta `$-(BEDT-TTF)2X is shown schematically in Figure 1. Values of the intermolecular hopping integrals, calculated using the Hückel approximation are given in Table I. If there is complete charge transfer of one electron onto each anion X there is an average of half a hole per molecule and so the electronic bands will be quarter filled.

Band structure calculations predict that all these materials are metallic. Hence, the different phases must be due to strong electronic interactions. The Hubbard interaction $`U`$ describing the Coulomb repulsion between two electrons on the same BEDT-TTF molecule has been estimated from quantum chemistry calculations to be about 4 eV. Thus $`U`$ is much larger than the band width associated with the hopping integrals given in Table 1, confirming that these are strongly correlated materials. The Hubbard model on the square lattice at quarter filling is expected to be always metallic and so one must consider longer range Coulomb interactions to explain the existence of insulating, charge ordered and antiferromagnetic phases. The nearest neighbour Coulomb repulsion between various arrangements of pairs of BEDT-TTF molecules has also been estimated from quantum chemistry calculations and is generally found to have a value of about 2-3 eV. It is approximately given by Coulomb’s law $`V14\mathrm{eV}/R`$, where $`R`$ is in $`\AA `$. Mori calculated $`V`$ as a function of the angle $`\theta `$; variations of about ten per cent occur in the range (98 - 130 degrees) relevant to the $`\theta `$-type materials. These calculations involve isolated pairs of molecules and so one expects that the values of $`U`$ and $`V`$ in a molecular crystal to be less than this due to screening. Hubbard has discussed this for the case of TTF-TCNQ arguing that $`U`$ and $`V`$ are both decreased by a factor of about two. Actually in Section III, from experimentally determined charge gaps, we estimate values of $`V`$ of the order of a few hundred meV. In materials consisting of dimers of BEDT-TTF molecules the difference $`UV`$ can be estimated from the charge transfer excitation seen in optical absorption measurements. For (BEDT-TTF)HgBr3 it is estimated to be 0.7 eV. Thus we are led to the extended Hubbard model on the anisotropic triangular lattice at half filling.

Table I shows that for many of the $`\theta `$ materials, $`t_ct_p`$ and so, as a first approximation, we neglect the diagonal hopping $`t_c`$. This means we are left with a square lattice model. In Section IV we will show that this diagonal term has little effect on the metal-insulator transition. The Hamiltonian is

$$H=t\underset{<ij>,\sigma }{}(c_{i\sigma }^{}c_{j\sigma }+c_{j\sigma }^{}c_{i\sigma })+U\underset{i}{}n_in_i+V\underset{<ij>}{}n_in_j\mu \underset{i\sigma }{}n_{i\sigma }$$
(1)
where $`U`$ is the Coulomb repulsion between two electrons on the same site, $`V`$ is the nearest neighbour Coulomb repulsion, $`<ij>`$ denotes nearest neighbours, and $`\mu `$ is the chemical potential.

If we consider the large $`U`$ limit and so preclude doubly occupied sites, the Hamiltonian then reduces to

$$H=t\underset{<ij>,\sigma }{}P(c_{i\sigma }^{}c_{j\sigma }+c_{j\sigma }^{}c_{i\sigma })P+V\underset{<ij>}{}n_in_j\mu \underset{i\sigma }{}n_{i\sigma }$$
(2)
where $`P`$ projects out the doubly occupied states. We refer to this as the $`tV`$ model.

For large $`V/t`$ the ground state is an insulator with charge ordering (Section III). We expect that for small $`V/t`$ a metallic phase exists because the quarter-filled Fermi surface is poorly nested. Hence, as $`V/t`$ decreases the charge ordering should be destroyed at a non-zero value of $`V/t`$. We are not aware of any previous study of this model on the square lattice. Mazumdar, Clay, and Campbell have studied coupled chains of the extended Hubbard model at quarter filling. Most of their numerical results are for $`U=6t_{}`$ and $`V_{}=t_{}`$ (where the $``$ refers to the chain direction) so that $`V_{}`$ is smaller than the critical value necessary to form the charge ordered state considered here. They find that when interactions with phonons are included there is a tendency to formation of a bond-order wave. Henley and Zhang recently considered a similar model involving spinless fermions on the square lattice. Mila considered the extended Hubbard model on the square lattice at a quarter filling with finite $`U`$ and infinite $`V`$. In Section IV we consider the SU(N) generalization of the $`tV`$ model and show that in the large N limit, slave boson theory implies that there is a critical value of $`V/t`$ above which the metallic phase becomes unstable to formation of charge ordering.

We now briefly review previous work on the extended Hubbard model (in the large $`U`$ limit) at quarter filling on different lattices. Numerical calculations show that a single chain undergoes a transition from a Luttinger liquid to a charge-density wave insulator at $`V=2t`$. The one-dimensional $`tV`$ model can be solved exactly via the Bethe ansatz. It is equivalent to two decoupled XXZ spin chains and so will undergo a metal-isulator transition at $`V=2t`$. We note that the ring exchange process responsible for antiferromagnetic interactions discussed above will be absent in a single chain. Vojta, Hübsch, and Noack recently studied the model (1) on a ladder using the density matrix renormalisation group. They find that the charge ordered phase is destroyed for $`V<2.5t`$ but claim that there will be a charge gap for all $`V/t`$. The model in infinite dimensions was studied by Pietig, Bulla, and Blawid using dynamical mean-field theory. At low temperatures they found that for $`U=2t`$, charge ordering occured for $`V>0.5t`$.

## III Antiferromagnetic exchange in the charge-ordered phase

For large $`V/t`$ there will be charge ordering and the ground state will be an insulator with a charge gap of magnitude $`3V`$. There will be two possible ground states with the checker-board covering of the lattice (Fig. 3). This defines a new square lattice rotated by 45 degrees with respect to the original square lattice. It should be stressed that these ground states are distinct from the commensurate charge density waves, associated with a lattice distortion, and seen in some organics. To zero-th order in $`t/V`$ all possible spin states will be degenerate. We consider a single placquette (Fig. 3) containing two spins. To second order in $`t/V`$ both the singlet and triplet states have their energy lowered by $`4t^2/3V`$. The degeneracy of the singlet and triplet states is only broken to fourth order in $`t/V`$. We show below that this results in an effective antiferromagnetic exchange interaction

$$J=\frac{4t^4}{9V^3}$$
(3)
which acts along the diagonals of the original square lattice. Thus the spin degrees of freedom are described by a spin-$`\frac{1}{2}`$ Heisenberg model on a square lattice. The Hamiltonian is

$$H=J\underset{\mathrm{𝐢𝐣}}{}𝑺_𝐢𝑺_𝐣$$
(4)
where $`𝑺_𝐢`$ denotes a spin operator on site $`𝐢`$, and the sum $`\mathrm{𝐢𝐣}`$ runs over pairs of next-nearest neighbor lattice sites in the original square lattice.

We now calculate the singlet-triplet splitting from fourth-order perturbation theory. If $`|\mathrm{\Psi }_0>`$ is an eigenstate of $`H_0=V_{<ij>}n_in_j`$ then a perturbation $`H_1=HH_0`$, which has no effect to third order, shifts the energy by

$$\mathrm{\Delta }E_0^{(4)}=\underset{\{m,n,p\}0}{}\frac{<\mathrm{\Psi }_0|H_1|\mathrm{\Psi }_m><\mathrm{\Psi }_m|H_1|\mathrm{\Psi }_n><\mathrm{\Psi }_n|H_1|\mathrm{\Psi }_p><\mathrm{\Psi }_p|H_1|\mathrm{\Psi }_0>}{(E_0^{(0)}E_m)(E_0^{(0)}E_n)(E_0^{(0)}E_p)}$$
(5)
where the intermediate states labelled by $`\{m,n,p\}0`$ are not degenerate with $`|\mathrm{\Psi }_0>`$. The following process involving exchange of electrons around a placquette will contribute to a shift in the energy of the ground state. For the triplet states it can be represented as

$$|\begin{array}{cc}& o\\ o& \end{array}|\begin{array}{cc}o& \\ o& \end{array}|\begin{array}{cc}o& \\ & o\end{array}|\begin{array}{cc}& \\ o& o\end{array}|\begin{array}{cc}& o\\ o& \end{array}$$
(6)
The first, second, and fourth matrix elements are $`t`$ and the third is $`t`$. The intermediate states have energy $`3V`$, $`4V`$, and $`3V`$, respectively. (Note one needs to take into account the interaction with the neighbours not shown in the above representation). There are eight distinct ways of doing this exchange: at the first step there is four choices and at the third step there are two choices. Thus, the expression (5) implies that the triplet is increased in energy by $`2t^4/9V^3`$.

A similar process for the singlet is

$$|\begin{array}{cc}& o\\ o& \end{array}|\begin{array}{cc}o& \\ o& \end{array}|\begin{array}{cc}o& \\ & o\end{array}|\begin{array}{cc}& \\ o& o\end{array}|\begin{array}{cc}& o\\ o& \end{array}$$
(7)
Thus, for the singlet this fourth-order process brings one back to the singlet wave function with a sign change and so the energy shift is opposite to that of the triplet. Hence, we arrive at (3) for the difference in energy between the singlet and triplet.

It should be pointed out that there are also fourth order processes of the form $`|0>|n>|0>|p>|0>`$ which will produce a decrease in the ground state energy. However, because they produce the same shift for the singlet and triplet states we neglect them here. Our value of $`J`$ is consistent with a recent calculation of the effective exchange interaction in the charge ordered phase of the extended Hubbard model on a ladder when that result is rescaled to allow for different excitation energies of the intermediate states. For the ladder, the energies of the intermediate states are all $`2V`$. Thus the ladder exchange is larger than for the square lattice by a factor of 9/2.

We now consider whether this possible explanation for the origin of antiferromagnetism in the $`\theta `$ type materials is quantitatively reasonable. Roughly, it predicts that the value of $`J`$ will be some fraction of $`t`$, typical values from Table I are of the order of 500-1000 K for the materials with insulating ground states. $`\theta `$-(C1TET-TTF)2Br is an insulator with a charge gap of 600 meV and a value of $`t`$ of about 60 meV. Since the charge gap is $`3V`$ for $`tV`$ this gives $`V=`$ 200 meV. Using $`J=4t^4/9V^3`$ gives $`J`$ 4 K (check) which is in reasonable agreement with the observed value of 6 K. We do not make quantitative comparisons of equation (3) because they are not so clearly in the regime $`tV`$, required for its validity. For example, for $`\theta `$-(BEDT-TTF)2Cu2(CN)\[N(CN)2\]2 Hückel calculations give $`t`$ 80 meV and the measured charge gap is about 200 meV. This is inconsistent with the fact that the charge gap would be $`3V`$ if $`tV`$.

## IV  Slave boson theory for the SU(N) version of the extended Hubbard model with $`U\mathrm{}`$

We consider the SU(N) generalization of the Hamiltonian (2) for which the spin index, $`\sigma `$, runs from 1 to $`N`$, and consider $`1/N`$ as a small expansion parameter assuming that $`N`$ is large. Slave boson fields are introduced to allow treatment of the no double occupancy constraint required by the $`U\mathrm{}`$ limit. The effective action for the slave boson fields can be expanded in powers of $`1/N`$. The mean-field solution corresponds to the Gutzwiller approximation and is exact in the $`N\mathrm{}`$ limit. This approach has been used to study other strongly correlated models such as the Kondo model for magnetic impurities in metals, the Hubbard model, the Hubbard-Holstein model and the Anderson and Kondo lattices. It has also been used to analyze the phase diagram of two-dimensional t-J model, and extended Hubbard model at half-filling. It is convenient to describe the projected Hilbert space associated with the Hamiltonian (2), using the slave boson representation. The electron creation operator is replaced by: $`c_{i\sigma }^{}=f_{i\sigma }^{}b_i`$, where the spinless charged boson operator, $`b_i`$, is introduced to keep track of the empty sites, and $`f_{i\sigma }^{}`$ is a fermion operator carrying spin. In order to preserve the anticommutation relation for the electrons the new operators must satisfy the local constraint

$$f_{i\sigma }^{}f_{i\sigma }+b_i^{}b_i=N/2.$$
(8)
For $`N=2`$ it reduces to the condition that either an electron or a boson can occupy each lattice site at all times.

Following Kotliar and Liu , we write the partition function in the coherent state path integral representation:

$$Z=Db^{}DbDf^{}DfD\lambda \mathrm{exp}\left(_0^\beta L(\tau )𝑑\tau \right)$$
(9)
where the Lagrangian at imaginary time $`\tau `$ is given by

$`L(\tau )`$ $`=`$ $`{\displaystyle \underset{i}{}}f_{i\sigma }^{}(_\tau \mu )f_{i\sigma }+b_i^{}b_i{\displaystyle \frac{1}{N}}{\displaystyle \underset{ij}{}}T_{ij}(f_{i\sigma }^{}f_{j\sigma }b_j^{}b_i+h.c.)`$ (10)
$`+`$ $`{\displaystyle \frac{1}{N}}{\displaystyle \underset{ij}{}}V_{ij}f_{i\sigma }^{}f_{i\sigma }f_{j\sigma ^{}}^{}f_{j\sigma ^{}}+{\displaystyle \underset{i}{}}i\lambda _i(f_{i\sigma }^{}f_{i\sigma }+b_i^{}b_iN/2),`$ (11)
$`\beta =1/(k_BT)`$ at temperature $`T`$, and we have used the fact that $`c_{i\sigma }^{}c_{i\sigma }=f_{i\sigma }^{}f_{i\sigma }`$. $`\lambda _i`$ is a static Lagrange multiplier enforcing the constraint (8). A sum from 1 to N is assumed whenever a repeated $`\sigma `$ index appears in the equations. The $`1/N`$ factors are introduced so that the Lagrangian is proportional to $`N`$. $`T_{ij}=t`$, if $`i`$ and $`j`$ are nearest neighbours, $`T_{ij}=t^{}`$ if $`i`$ and $`j`$ are next-nearest neighbours sitting along one of the diagonals of the square lattice, and $`T_{ij}=0`$ otherwise. $`V_{ij}=V`$ if $`i`$ and $`j`$ are nearest neighbours and is zero otherwise. $`\mu `$ is the chemical potential, which is fixed to give the average number of electrons per site, $`n=<f_{i\sigma }^{}f_{i\sigma }>`$. The conservation of the charge, $`q=N/2`$, is a consequence of a local $`U(1)`$ symmetry because under the local gauge transformation: $`b_ib_ie^{i\theta _i(\tau )}`$, $`f_{i\sigma }f_{i\sigma }e^{i\theta _i(\tau )}`$, and $`\lambda _i\lambda _i_\tau \theta _i(\tau )`$, $`L(\tau )`$ remains the same. To avoid possible infrared divergences it is convenient to choose the radial gauge where the boson amplitude becomes a real number, $`r_i=|b_i|`$, and $`\lambda _i`$ becomes a dynamical field: $`\lambda _i(\tau )`$. We introduce these fields in expression (LABEL:lagran), and we use the relation $`f_{i\sigma }^{}f_{i\sigma }=N/2b_i^{}b_i`$ to replace one pair of fermion operators in the $`V`$ term so that we are left with a quadratic Lagrangian in the fermionic Grassmann variables. After integrating out the fermions, the effective Lagrangian for the boson fields becomes

$`L(\tau )`$ $`=`$ $`{\displaystyle \underset{i}{}}\{r_i(\tau )(_\tau +i\lambda (\tau ))r_i(\tau )i\lambda _i(\tau ){\displaystyle \frac{N}{2}}\}`$ (13)
$``$ $`NTr\mathrm{ln}[\{_\tau \mu +i\lambda _i(\tau )+{\displaystyle \frac{1}{N}}{\displaystyle \underset{l}{}}V_{il}({\displaystyle \frac{N}{2}}r_l(\tau )r_l(\tau ))\}\delta _{ij}{\displaystyle \frac{1}{N}}r_i(\tau )T_{ij}r_j(\tau )]`$ (14)
### A Mean-field solution

The mean-field solution of the model is obtained by assuming that the boson fields are spatially homogeneous and time-independent: $`r_i(\tau )=b`$ and $`i\lambda _i(\tau )=\lambda `$. The resulting free energy ($`F=k_BT\mathrm{ln}Z`$) is

$$F^{MF}(b,\lambda )=\frac{N}{\beta }\underset{𝐤,\omega _n}{}\mathrm{ln}(ϵ_𝐤i\omega _n)+\lambda (b^2\frac{N}{2})$$
(15)
where $`\omega _n`$ is a fermion Matsubara frequency. The mean-field eigenenergies are

$$ϵ_𝐤=\frac{tb^2}{N}T_𝐤+\lambda \mu +4V\frac{n}{N}$$
(16)
with $`T_𝐤=2(\mathrm{cos}(k_x)+\mathrm{cos}(k_y)+\frac{t^{}}{t}\mathrm{cos}(k_x+k_y))`$ being the Fourier transform of $`T_{ij}`$ in units of the nearest-neighbour hopping $`t`$.

Minimization of the free energy (15) with respect to $`b`$ and $`\lambda `$ gives

$$b^2=N/2n,\lambda =\underset{𝐤}{}f(ϵ_𝐤)(tT_𝐤+4V).$$
(17)
$`\mu `$ is adjusted to give the correct electron filling, $`n=N_𝐤f(ϵ_𝐤)`$ where $`f(ϵ)`$ is the Fermi-Dirac distribution function.

The mean-field solution describes a renormalized Fermi liquid. The renormalization of the band is controlled by $`b^2`$, and the band is shifted from its bare position by $`\lambda `$. The overall effect of the nearest-neighbours Coulomb interaction, $`V`$, at the mean-field level, reduces to a constant shift in the chemical potential. In the case of a quarter-filled band ($`n=1/2`$) the bandwidth is reduced to half its bare value. The effective mass measured in magnetic oscillation experiments will then be increased by a factor of $`m^{}/m=1/b^2=2`$. Note that this is much smaller than the effective mass enhancements that occur in materials described by the Hubbard model on the anisotropic triangular lattice at half-filling. Therefore, for $`N\mathrm{}`$ the quarter-filled $`tV`$ model behaves as a Fermi liquid with effective masses that are twice the bare ones. In the next subsection we consider the effect of the leading 1/N corrections.

### B Fluctuations about the mean-field solution

We now consider how as $`V/t`$ is increased, the Fermi liquid phase resulting from the mean-field solution becomes unstable to charge ordering. The analysis is similar to the treatment of instabilities in the doped Hubbard model by Tandon et al. . We write the boson fields in terms of the static mean-field solution, $`(b,\lambda )`$, and the dynamic fluctuating parts: $`r_i(\tau )=b+b\delta r_i(\tau )`$, and $`i\lambda _i(\tau )=\lambda +i\delta \lambda _i(\tau )`$. Physically, $`\delta r_i(\tau )`$ is related to local fluctuations in the charge density. We substitute these expressions in (14), introducing the Fourier transforms of $`\delta r_i(\tau )`$ and $`\lambda _i(\tau )`$, and, expanding to second order in the boson fields, we obtain the effective action

$$S=F^{MF}+S^{(2)}$$
(18)
where the part of the action due to fluctuations in the boson fields is

$$S^{(2)}=\frac{1}{2\beta }\underset{𝐪,\nu _n}{}\left(\begin{array}{cc}\delta r(𝐪,\nu _n)& \delta \lambda (𝐪,\nu _n)\end{array}\right)\left(\begin{array}{cc}\mathrm{\Gamma }_{rr}& \mathrm{\Gamma }_{r\lambda }\\ \mathrm{\Gamma }_{\lambda r}& \mathrm{\Gamma }_{\lambda \lambda }\end{array}\right)\left(\begin{array}{cc}\delta r(𝐪,\nu _n)& \\ \delta \lambda (𝐪,\nu _n)& \end{array}\right)$$
(19)
where $`\nu _n`$ is a boson Matsubara frequency. The elements of the $`\widehat{\mathrm{\Gamma }}(𝐪,\nu _n)`$ matrix are

$`\mathrm{\Gamma }_{rr}(𝐪,\nu _n)`$ $`=`$ $`N[{\displaystyle \frac{2b^2\lambda }{N}}{\displaystyle \frac{2b^2t}{N}}{\displaystyle \underset{𝐤}{}}(T_{𝐤𝐪}+{\displaystyle \frac{V}{t}}V_𝐤)f(ϵ_𝐤)+{\displaystyle \underset{𝐤}{}}{\displaystyle \frac{f(ϵ_{𝐤+𝐪})f(ϵ_𝐤)}{ϵ_{𝐤+𝐪}ϵ_𝐤i\nu _n}}({\displaystyle \frac{b^2t}{N}}(T_𝐤+T_{𝐤+𝐪})+{\displaystyle \frac{2b^2V}{N}}V_𝐪)^2]`$ (20)
$`\mathrm{\Gamma }_{r\lambda }(𝐪,\nu _n)`$ $`=`$ $`\mathrm{\Gamma }_{\lambda r}(𝐪,\nu _n)=N[{\displaystyle \frac{i2b^2}{N}}+i{\displaystyle \underset{𝐤}{}}{\displaystyle \frac{f(ϵ_{𝐤+𝐪})f(ϵ_𝐤)}{ϵ_{𝐤+𝐪}ϵ_𝐤i\nu _n}}({\displaystyle \frac{tb^2}{N}}(T_𝐤+T_{𝐤+𝐪}){\displaystyle \frac{2b^2V}{N}}V_𝐪)]`$ (21)
$`\mathrm{\Gamma }_{\lambda \lambda }(𝐪,\nu _n)`$ $`=`$ $`N{\displaystyle \underset{𝐤}{}}{\displaystyle \frac{f(ϵ_{𝐤+𝐪})f(ϵ_𝐤)}{ϵ_{𝐤+𝐪}ϵ_𝐤i\nu _n}}`$ (22)
where $`V_𝐤=2(\mathrm{cos}(k_x)+\mathrm{cos}(k_y))`$ is the Fourier transform of $`V_{ij}`$. Note that $`\mathrm{\Gamma }_{\lambda \lambda }`$ is the Lindhard function describing density-density fluctuations in the renormalised band structure. Since $`b^2`$ is of order N (compare equation (17)), the above expressions show explicitly how the propagators of the boson fields $`\widehat{D}(𝐪,\nu _n)=\widehat{\mathrm{\Gamma }}^1(𝐪,\nu _n)`$ are of order O($`1/N`$), as they should.

### C Charge ordering instability

The condition for the stability of the Fermi liquid phase is that the quadratic form (19) is always positive. Then fluctuations in the charge density will increase the free energy. Since $`\mathrm{\Gamma }_{\lambda \lambda }>0`$ this is ensured if $`det\widehat{\mathrm{\Gamma }}(𝐪,\nu )>0`$ for all wavevectors $`𝐪`$ and frequency $`\nu `$. In order to find the critical value of $`V/t`$, which we shall denote $`(V/t)_c`$, at which the system becomes unstable towards static charge ordering, we wish to find a $`𝐪`$ for which at some value of $`V/t`$, $`det\mathrm{\Gamma }=\mathrm{\Gamma }_{rr}\mathrm{\Gamma }_{\lambda \lambda }\mathrm{\Gamma }_{\lambda r}\mathrm{\Gamma }_{r\lambda }=0`$, at $`\nu =0`$. This condition reduces to:

$`[`$ $`{\displaystyle \frac{b^2t}{N}}{\displaystyle \underset{𝐤}{}}f(ϵ_𝐤)(T_{𝐤𝐪}T_𝐤+(V/t)_cV_𝐤)+{\displaystyle \frac{4t(V/t)_cb^4}{N^2}}(1V_𝐪){\displaystyle \frac{2t(V/t)_cb^2}{N}}]{\displaystyle }_𝐤{\displaystyle \frac{f(ϵ_{𝐤+𝐪})f(ϵ_𝐤)}{ϵ_{𝐤+𝐪}ϵ_𝐤}}`$ (23)
$``$ $`{\displaystyle \frac{2b^4t}{N^2}}{\displaystyle \underset{𝐤}{}}{\displaystyle \frac{f(ϵ_{𝐤+𝐪})f(ϵ_𝐤)}{ϵ_{𝐤+𝐪}ϵ_𝐤}}(T_𝐤+T_{𝐤+𝐪})+2{\displaystyle \frac{b^4}{N^2}}=0`$ (24)
where $`\lambda `$ and $`b^2`$ are the solution to the mean-field equations.

We now concentrate on the case $`𝐪=(\pi ,\pi )`$, which is relevant to the formation of a charge ordered state at quarter filling in the $`\theta `$-type materials (see Fig. 3). For the square lattice case ($`t^{}=0`$), $`ϵ_{𝐤+𝐪}=ϵ_𝐤`$, and Eqn. (24) reduces to

$$[(1\frac{(V/t)_c}{2})_{b^2\frac{W}{2}}^{b^2\frac{W}{2}}𝑑ϵ\rho _\sigma (ϵ)ϵf(ϵ)+t(V/t)_c(10\frac{b^4}{N^2}\frac{b^2}{N})]_{b^2\frac{W}{2}}^{b^2\frac{W}{2}}𝑑ϵ\frac{\rho _\sigma (ϵ)f(ϵ)}{ϵ}+\frac{b^4}{N^2}=0$$
(25)
where $`\rho _\sigma (ϵ)`$ is the density of states at the Fermi surface per spin channel of the renormalized metal and $`W`$ is the bare bandwidth of the metal.

Before solving this equation numerically some insight can be gained by considering the case of a constant density of states. Taking a density of states of the form $`\rho _\sigma (ϵ)=\frac{1}{b^2W}`$, if $`b^2W/2ϵb^2W/2`$ and 0 otherwise, eq.(25) can be simplified further. For this case, the critical ratio $`(V/t)_c`$, at which $`(\pi ,\pi )`$ charge ordering occurs for a given electron band filling $`n`$ is

$$(V/t)_c=\frac{\frac{4(\frac{N}{2}n)^2}{N}2n(\frac{n}{N}1)\mathrm{ln}(12\frac{n}{N})}{[n(1\frac{n}{N})+\frac{10(\frac{N}{2}n)}{N}1]\mathrm{ln}(12\frac{n}{N})}$$
(26)
For $`N=2`$, $`(V/t)_c`$ diverges at $`n=0`$, $`n=1`$ and $`n=0.899`$. While the divergence at $`n=0`$ appears because it is not possible to have charge ordering when there is no charge in the lattice, the divergence at $`n=1`$ is a consequence of the condition that there can be, at most, one electron at each lattice site: a charge ordered state of alternating singly and doubly occupied sites would cost infinite energy to be formed. The divergence at $`n=0.899`$ is non-trivial and presumably is a consequence of the finding made by Tandon et al. that close to half-filling, $`n0.88`$, the $`1/N`$ fluctuations drive the $`U\mathrm{}`$ Hubbard model into phase separation. Hence, the creation of a charge ordered state is forbidden by the breakdown of periodicity in the charge distribution of the lattice. At a quarter filling ($`n=1/2`$) equation (26) gives $`(V/t)_c=0.78`$. This can be compared with the value of $`(V/t)_c=0.69`$ obtained from solving (25), with the actual density of states for the square lattice.

### D Effect of the diagonal hopping

We can include the effect of a next-nearest neighbour hopping interaction in the analysis presented above. We have solved equation (24), for different values of the $`t^{}/t`$ ratio. Figure 4 shows how the critical value, $`(V/t)_c`$, increases as the ratio, $`t^{}/t`$ is increased. The critical value changes from 0.68 for the square lattice to $`(V/t)_c0.95`$ for the triangular lattice ($`t^{}/t=1`$). This can be understood if we plot the Fermi surfaces for different ratios of the hopping integrals for fixed band filling: $`n=1/2`$ (see Fig. 5). While for the square lattice case, $`t^{}/t=0`$, the Fermi surface shows some remnants of the perfect nesting property present at half-filling, it gradually elongates along the $`k_y=k_x`$ direction becoming elliptical as $`t^{}/t`$ is increased. This effect makes it even harder to connect two points at the Fermi surface by the wavevector $`𝐪=(\pi ,\pi )`$. The phase diagram in Fig. 4, also shows that it is possible to go from the metallic phase to the charge ordered state by varying either the $`t^{}/t`$ or $`V/t`$ ratios. Because the dependence of $`(V/t)_c`$ on $`t^{}/t`$ is weak we conclude that the ratio $`V/t`$ plays a more important role than $`t^{}/t`$ in driving the metal-insulator transition, within the large-N approach used here. Hence, as a first approximation we are justified in neglecting the effect of the diagonal hopping, as was done in Section III.

Mori found that the Coulomb repulsion $`V`$ varied little with the angle $`\theta `$. This is because it scales roughly with the inverse of the distance between the molecules. In contrast the hopping integrals $`t_p`$ and $`t_c`$ depend strongly on $`\theta `$. $`t_p`$ varies by about a factor of five as $`\theta `$ varies from 100 to 140 degrees. This is because the overlap integral depends exponentially on the distance between the molecules. Hence, the main effect of varying $`\theta `$ is to change the band width. This is what will be driving the metal-insulator transition.

For $`\theta `$-(BEDT-TTF)2Cu2(CN)\[N(CN)2\]2 the measured charge gap is about 200 meV, suggesting that $`V`$ is of the order of 100 meV. Assuming that $`V`$ does not vary much between materials the above calculations suggest that the critical value of the hopping integral $`t`$ is about 100 meV. This is consistent with the values in Table I; i.e., it is quite possible that the materials listed there are close to the metal-insulator transition, as is observed experimentally.

## V  Relevance to $`\beta ^{\prime \prime }`$-(BEDT-TTF)2SF5YSO3

The family $`\beta ^{\prime \prime }`$-(BEDT-TTF)2SF5YSO3 has been studied with Y = CH2CF2, CH2, CHF. The first material is superconducting with a transition temperature of 5.2 K. Y = CH2 is insulating with a charge gap of 56 meV and evidence for charge ordering is found in the fact that alternate molecules have a different bond length and phonon frequency associated with the central carbon double bond. The charges are estimated to be $`+0.6e`$ and $`+0.4e`$ where $`e`$ is the electronic charge. Below room temperature the spin susceptibility decreases monotonically, consistent with a spin gap of 8 meV. Y=CHF is a bad metal and may undergo a metal-semiconductor transition below 10 K. It is estimated that alternate molecules have charges of $`+0.47e`$ and $`+0.53e.`$ A recent experimental study estimated charges of $`+0.43e`$ and $`+0.57e`$ in Y = CH2CF2. The Fermi surface of the metallic phase of Y = CH2CF2 has been mapped out using angular-dependent magnetoresistance and magnetic oscillations. However, the metallic phase differs significantly from a conventional Fermi liquid. First, in contrast to most BEDT-TTF metals, even at a temperature as low as 14 K no Drude peak is present in optical conductivity. Second, anomalous properties of the magnetoresistance were recently interpreted in terms of a magnetic field induced superconductor-insulator transition. The temperature dependence of the penetration depth in the superconducting phase was recently found to go like $`T^3`$ at low temperatures. This is inconsistent with an s-wave state, but also deviates significantly from the linear temperature dependence expected for a d-wave state.

The arrangement of the BEDT-TTF molecules within a layer of the family $`\beta ^{\prime \prime }`$-(BEDT-TTF)2SF5YSO3 are shown in Figure 6. Table II lists values of the hopping integrals calculated in the Hückel approximation. Note that generally the diagonal terms a and a’ are smaller than the vertical and horizontal terms. Hence, as a first approximation the system can be described by an anisotropic square lattice. However, we note that the main difference between the hopping parameters for the three different anions in Table II is that the diagonal terms a and a’ vary as the anion is changed. This will change the proximity to the charge ordering instability and so lead to the three different ground states for these materials.

## VI Conclusions

In summary, we have argued that the essential physics of the electronic and magnetic properties of layered molecular crystals of the $`\theta `$ type can be captured by an extended Hubbard model on the square lattice and at quarter filling. For large Coulomb repulsion ($`Vt`$) between nearest neighbours, the ground state is a charge-ordered insulator. Antiferromagnetic interactions arise due a novel fourth-order exchange process. A slave boson treatment was given of the SU(N) generalization of the model. It was found that for sufficiently small $`V/t`$ the metallic phase was stable against charge ordering.

We briefly mention the relation of this work to a recent paper of Mazumdar, Clay, and Campbell. They have studied the extended Hubbard model at quarter filling on an anisotropic square lattice and discuss its relevance to a wide range of organics, but not those considered here. They argue that in the real materials the nearest-neighbour Coulomb repulsion is smaller than the critical value necessary to form the charge ordered state considered here. Coupling to phonons produces an insulating phase with a different kind of charge order (a bond-order-wave). X-ray scattering experiments which can resolve the charge on individual molecules (due to different bond lengths) should be able to distinguish these two different ground states. There is controversy about whether nuclear magnetic resonance measurements can distinguish these two charge orderings. The charge distribution observed for $`\beta ^{\prime \prime }`$-(BEDT-TTF)2SF5CH2SO3 is consistent with charge ordering considered here.

We acknowledge that the actual $`\theta `$ type materials are more complicated than the simplest Hubbard model considered here. For example, along the diagonals of the square lattice (corresponding to the vertical direction in Figure 1) there is also Coulomb repulsion. In fact, Mori finds the corresponding $`V`$ to be larger than along the horizontal and vertical directions. Seo has shown how the latter can lead to competition between different charge ordered states (i.e., those associated with wave vector $`(\pi ,\pi )`$ and $`(0,\pi )`$). Also, x-ray scattering suggests that in (BEDT-TTF)2RbM(SCN)4 \[M=Co,Zn\] there is a structural transition associated with the charge ordering and that this changes the electronic structure in the insulating phase. However, our view is that the $`tV`$ model on the square lattice captures the essential physics and first we need to understand it.

Three outstanding questions concerning the $`tV`$ model at quarter filling need to be answered.

(i) Is there superconductivity in the model? The idea that proximity to a quantum critical point increases the tendency towards superconducting instabilities is supported by recent experiments on heavy fermion materials. It was first shown by Scalapino, Loh, and Hirsch that proximity to a spin-density wave or charge-density wave transition can lead to d-wave superconductivity. In a future publication we will investigate whether charge fluctuations near the charge ordering transition can produce superconductivity.

(ii) Are charge ordering, the charge gap, and antiferromagnetism destroyed at the same critical value of $`V/t`$? In Section III it was shown that for large $`V/t`$ the ground state has a charge gap, charge ordering, and antiferromagnetism. In Section IV it was shown that, for $`V/t`$ less than a critical value, the metallic phase is stable, at least in the large N limit. It is quite possible that the above three properties disappear at different values of $`V/t`$. For the case of the quarter-filled extended Hubbard model on a ladder, numerical calculations found that the charge ordering disappeared below a non-zero value of $`V/t`$, but the charge gap did not. This unusual result may be an artefact of the one-dimensionality of the ladder. For the square lattice, this issue will probably be only resolved by careful numerical work.

(iii) Does non-Fermi liquid behavior occur in the metallic phase near the quantum critical point? This is generally expected and is observed in heavy fermion materials. Slave boson theory has been used to show that in the doped Hubbard model near a charge instability the quasi-particle scattering becomes singular leading to anomalous metallic properties.

###### Acknowledgements.

We thank M. Brunner, R. J. Bursill, O. Cepas, C. J. Hamer, C. J. Kepert, R. R. P. Singh and J. A. Schlueter for helpful discussions. This work was supported by the Australian Research Council. J. B. Marston was supported by NSF grant DMR-9712391 and the Gordon Godfrey Bequest for Theoretical Physics at the University of New South Wales. Most of the figures were produced by Perez Moses.


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# Quantum mechanics on Riemannian Manifold in Schwinger’s Quantization Approach II

## 1 Introduction

The purpose of this paper is to propose the natural development of the method described in our previous paper , where we have introduced an extension of Schwinger’s quantization procedure  in order to consider quantum mechanics on a manifold with a group structure. In  this approach has been realized for the case of a homogeneous Riemannian manifold admitting the action of a simply transitive group of isometries.

In this paper we consider a more general type of the $`n`$-dimensional homogeneous Riemannian manifold $`M`$ with the $`p`$-dimensional group of isometries acting on $`M`$ transitively (but not simply transitively). In this case the part of isometry transformations form an isotropy group of any point of $`M`$, so it is possible to treat this group as a group of local gauge transformations.

The paper is organized as follows. In section (2) we briefly examine the geometry structure of a homogeneous Riemannian manifold. Such a manifold is isomorphic to the quotient space $`G/H`$, where $`H`$ denotes the isotropy group of an arbitrary fixed point of $`M`$. In section (3) the operator Lagrangian $`L`$ describing a free particle in the configuration space $`G`$ is presented in accordance with , where its form has been derived by requiring $`L`$ to be scalar invariant under a general coordinate transformation on $`G`$. The extension of the configuration space from $`MG/H`$ to $`G`$ causes the problem of fixing the gauge invariance associated with additional degrees of freedom.

To eliminate unphysical states that appears due to the presence of the gauge degrees of freedom we use $`(m+n)`$-decomposition that is usual in the theories of Kaluza-Klein type . After introducing the special coordinate system on $`G`$ that provides this decomposition, the algebra of commutation relations is constructed in section (4). In section (5) we give the Heisenberg equation of motion describing a free particle on $`G/H`$. It turns out that dynamics on $`G/H`$ is governed by a Lorentz-type force expressed in terms of the gauge field by the usual way. The gauge potential is the same as the connection 1-form of the principal fiber bundle $`G(G/H,H)`$. In section (6) the coordinate representation of quantum mechanics on $`G/H`$ is discussed. The special feature of the theory consists of the emergence of the gauge structure induced by some isotropy group $`HG`$, and described by the concrete unitary representation of $`H`$ in the space of states. Different irreducible representations determine unequivalent quantum theories on $`G/H`$. The corresponding quantum states are classified by eigenvalues of the Casimir operator of the representation of $`H`$.

The conclusions obtained from the model we are considering are in accordance with the conceptions introduced in , where the method of investigation is somewhat different from ours.

## 2 Structure of Homogeneous Riemannian Manifold

A smooth manifold $`M`$ is called a homogeneous one, if it admits the transitive action of a Lie group $`G`$. We assume that $`dim(M)=n`$, $`dim(G)=p>n`$. This assumption means that the action of $`G`$ on $`M`$ is not simply transitive; the case of a simply transitive transformation group (i.e. when $`p=n`$) has been investigated in our previous paper .

A left action of $`G`$ on $`M`$ is determined by the following differentiable map

$$\begin{array}{ccc}\hfill \rho _g:& M& M\hfill \\ & q& \overline{q}:=\rho _g(q)\hfill \end{array}$$
(2.1)
where $`\rho _g\mathrm{Diff}(M)`$ satisfies the conditions

1. $`g_{1,2}G,\rho _{g_1}\rho _{g_2}=\rho _{g_1g_2};`$
2. $`\rho _e=\mathrm{id}_M,eG\text{is the unit element}`$

(here $`\mathrm{id}_M`$ denotes an identity map on $`M`$).

For a point $`qM`$ the subset $`I(q):=\{gG:\rho _gq=q\}G`$ is a subgroup of $`G`$. This group is called the isotropy group (or stabilizer) of $`qM`$. As the action $`\rho `$ of $`G`$ is transitive, all isotropy groups are conjugate, i.e. $`\overline{q}=\rho _gq`$, $`I(\overline{q})=aut_gI(q):=gI(q)g^1`$.

Fixing an arbitrary point $`q_oM`$, we introduce a subgroup $`H:=I(q_o)G`$, $`dim(H)=m`$. By means of this subgroup we construct the quotient space $`G/H=\{gH:gG\}`$, $`dim(G/H)=pm=n`$. We denote the element of $`G/H`$ by $`[g]`$, where the element $`gG`$ in brackets represents the equivalence class $`gH`$.

We define a canonical projection

$$\begin{array}{ccc}\hfill p:& G& G/H\hfill \\ & q& p(g):=[g]\hfill \end{array}$$
(2.2)
that determines the structure of a principal fiber bundle $`G(G/H,H)`$ with the total space $`G`$, the base space $`G/H`$ and the structure group $`H`$. The fiber under the point $`[g]G/H`$ is $`p^1([g])=gHG`$.

On the other hand, we can naturally define the left transitive action of $`G`$ on $`G/H`$ by the following map

$$\begin{array}{ccc}\hfill \rho _g:& G/H& G/H\hfill \\ & [g_1]& \rho _g[g_1]:=[gg_1]\hfill \end{array}$$
(2.3)
The stabilizer of $`[e]G/H`$ under the transformation (2.3) is the subgroup $`HG`$, because $`gG`$, $`[gH]=[g]`$. For $`[g]G/H`$ we have $`I([g])=gHg^1`$.

Hence, there in one-to-one correspondence between the points of $`M`$ and those of $`G/H`$. Namely, $`q_oM`$ and $`q=\rho _gq_o`$ correspond to $`[e]G/H`$ and $`[g]G/H`$ respectively. We will identify $`M`$ with $`G/H`$ through this text.

In order to analyze the local properties of the principal fiber bundle $`G(G/H,H)`$ and the metric structure of $`G`$ and $`G/H`$ we introduce local coordinates on $`G`$, $`H`$ and $`G/H`$.

Hereafter we utilize the notations of indices as follows. The first lot of Latin capital letters $`A,B,\mathrm{}=\overline{1,p}`$ is used to represent the frame $`\{T_A|_e:A=\overline{1,p}\}`$ of $`T_eG`$ (the space of tangent vectors to $`G`$ at $`eG`$). The final lot of Latin capital letters $`M,N\mathrm{}=\overline{1,p}`$ is used to mark the local coordinates $`\{x^M(g):M=\overline{1,p}\}`$ of $`gG`$.

The structure equation for a (left) Lie algebra $`\mathrm{Lie}(G)`$, which consists of left translations of the elements of $`T_eG`$, has the usual form

$$[L_A,L_B]=c^C{}_{AB}{}^{}L_{C}^{},$$
(2.4)
where $`c^C_{AB}`$ are structure constants of $`G`$, $`L_A`$ is a left-invariant vector field over $`G`$, defined as $`L_A|_g:=d_eL_g(T_A|_e)`$ ($`L_g`$ denotes a left translation map, see Appendix 1).

As far as $`H`$ is a Lie subgroup of $`G`$, for the corresponding Lie algebras we have the similar inclusion: $`\mathrm{Lie}(H)\mathrm{Lie}(G)`$ (subalgebra) and $`T_eHT_eG`$ (vector subspace). We can chose the basic fields of $`T_eG`$ in such a way that part of them forms the basis of $`T_eH`$. So we can decompose the set $`\{T_A:A=\overline{1,p}\}`$ as $`T_A=(T_a,T_i)`$, where $`\{T_i:i=\overline{n+1,p}\}`$ is the basis of $`T_eH`$, marked by small Latin letters $`i,j,k\mathrm{}=\overline{n+1,p}`$, with the structure equation

$$[L_i,L_j]=c^k{}_{ij}{}^{}L_{k}^{},c_{ij}^a=0,$$
(2.5)
and $`\{T_a:a=\overline{1,n}\}`$ corresponds to the remaining part of the basic vectors of $`T_eG`$. In other words, the index $`A=\overline{1,p}`$ can be decomposed as $`A=(a,i)`$.

Due to (2.5) the following system of partial differential equations

$$L_i^M_M\phi (x(g))=0$$
(2.6)
has $`n`$ independent solutions $`\{\phi ^\alpha (x(g)):\alpha =\overline{1,n}\}`$. Here $`L=\{L_A^M\}`$ denotes the matrix of left translations on $`G`$ (see appendix 1 for its properties).

Now we introduce a new coordinate system on $`G`$ by means of the following transformation

$$\{\begin{array}{ccc}\hfill \overline{x}^\alpha & =& \phi ^\alpha (x(g))\hfill \\ \hfill \overline{x}^\mu & =& x^\mu \hfill \end{array}$$
(2.7)
Hereafter $`\{x^M\}`$ are assumed to refer to the new coordinate system on $`G`$. Therefore, the coordinate index $`M=\overline{1,p}`$ is decomposed like the group one, namely $`M=(\alpha ,\mu )`$, where $`\alpha ,\beta \mathrm{}=\overline{1,n}`$ and $`\mu ,\nu \mathrm{}=\overline{n+1,p}`$. The meaning of $`\{x^\alpha \}`$ and $`\{x^\mu \}`$ will be determined later.

In new coordinates the matrix of left translations on $`G`$ receives the form

$$L=\{L_A^M\}=\left(\begin{array}{cc}L_a^\alpha & L_a^\mu \\ 0& L_i^\mu \end{array}\right),L_i^\alpha =0.$$
(2.8)
If $`det(L)=det(L_a^\alpha )det(L_i^\mu )0`$, the matrix (2.8) has the inverse

$$L^1:=\overline{L}=\{\overline{L}_M^A\}=\left(\begin{array}{cc}\overline{L}_\alpha ^a& \overline{L}_\alpha ^i\\ 0& \overline{L}_\alpha ^i\end{array}\right),\overline{L}_\mu ^a=0,$$
(2.9)
where

$$\overline{L}_\alpha ^a=(L^1)_a^\alpha ,\overline{L}_\mu ^i=(L^1)_i^\mu ,\overline{L}_\alpha ^i=\overline{L}_\alpha ^aL_a^\mu \overline{L}_\mu ^i$$
(2.10)
The matrices $`\{L_\alpha ^a\}`$, $`\{L_\mu ^i\}`$ and their inverses satisfy the equations following from (2.4) and the Maurer-Cartan equation taking into account the fact that $`c^a{}_{ij}{}^{}=0`$.

As far as a left Lie algebra commutes with a right one we can generally write $`R_A^M_ML_B^N=L_B^M_MR_A^N`$ and, in particular

$$\{\begin{array}{ccc}\hfill _\mu R_A^\alpha & =& 0\hfill \\ \hfill _\alpha R_A^\beta & =& R_A^M\overline{L}_\alpha ^a_ML_a^\beta .\hfill \end{array}$$
(2.11)
As to the other relations like (2.11), their explicit forms are not important in later consideration.

The set of coordinates $`\{x^\alpha :\alpha =\overline{1,n}\}`$ in the decomposition $`x^M=(x^\alpha ,x^\mu )`$ is independent on the point at the orbit: $`hH`$, $`x^\alpha (gh)=x^\alpha (g)`$. To prove this statement one can rewrite $`x^M(gh)`$ as a Tailor expansion

$$x^M(gh)=x^M(g)+x^M(h)+\mathrm{}$$

taking into account $`L_i^\alpha =0`$.

Therefore, we can write the local form of the projection map as

$$\begin{array}{ccc}\hfill p:& G& G/H\hfill \\ & \{x^\alpha (g),x^\mu (g)\}& \{x^\alpha (g)\}\hfill \end{array}$$
(2.12)
Hence, the local coordinate system on $`G/H`$ can be defined as

$$x^\alpha ([g]):=x^\alpha (g).$$
(2.13)
According to (2.2) and (2.12), the action of $`G`$ on the quotient space can be presented as follows

$$x^\alpha (\rho _g[g_1])=x^\alpha ([gg_1])=x^\alpha (gg_1).$$
(2.14)
Let $`g_A(\tau )G`$, $`g_A(0)=e`$ be the integral curve of the basic vector field

$$L_A|_e=L_A^M(e)_M|_e=T_A|_eT_eG.$$
(2.15)
Then the corresponding vector field over $`G/H`$, induced by the action of $`G`$ on $`G/H`$ has the form

$$\frac{d}{d\tau }|_{\tau =0}x^\alpha (g_A(\tau )g)=\frac{x^\alpha (g_A(\tau )g)}{x^M(g_A(\tau ))}|_{g_A=e}\frac{dx^M(g_A(\tau ))}{d\tau }|_{\tau =0}=R_M^\alpha (g)\delta _A^M=R_A^\alpha (g).$$
(2.16)
In particular

$$hH,R_A^\alpha (h)=R_A^\alpha (e)=\delta _A^\alpha $$

determines the transformations of $`I([e])`$ on $`G/H`$, as it must be.

In the special coordinate system, defined in (2.7), using the diagonal form of the metric of $`T_eG`$ (see appendix 1)

$$\{\eta _{AB}\}=\left(\begin{array}{cc}g_{ab}& 0\\ 0& g_{ij}\end{array}\right).$$
(2.17)
we find the following form for the left-invariant metric of $`G`$

$$\eta _{MN}:=\eta _{AB}\overline{L}_M^A\overline{L}_N^B=g_{ab}\overline{L}_M^a\overline{L}_N^b+g_{ij}\overline{L}_M^i\overline{L}_N^j;$$
(2.18)
$$\eta ^{MN}:=\eta ^{AB}L_A^ML_B^N=g^{ab}L_a^ML_b^N+g^{ij}L_i^ML_j^N$$
(2.19)
Using the definition of the connection on the principal fiber bundle $`G(G/H,H)`$ (see appendix 2)

$$A_\alpha ^\mu :=\overline{L}_\alpha ^iL_i^\mu =\overline{L}_\alpha ^aL_a^\mu ,$$
(2.20)
the metric tensor (2.18) and its inverse (2.19) receive the form

$$\{\eta _{MN}\}=\left(\begin{array}{cc}\eta _{\alpha \beta }& \eta _{\mu \beta }\\ \eta _{\alpha \nu }& \eta _{\mu \nu }\end{array}\right)=\left(\begin{array}{cc}g_{\alpha \beta }+g_{\rho \sigma }A_\alpha ^\rho A_\beta ^\sigma & g_{\mu \rho }A^{\rho \beta }\\ A_\alpha ^\rho g_{\rho \nu }& g_{\mu \nu }\end{array}\right),$$
(2.21)
$$\{\eta ^{MN}\}=\left(\begin{array}{cc}\eta ^{\alpha \beta }& \eta ^{\mu \beta }\\ \eta ^{\alpha \nu }& \eta ^{\mu \nu }\end{array}\right)=\left(\begin{array}{cc}g^{\alpha \beta }& g^{\gamma \beta }A_\gamma ^\mu \\ g^{\alpha \gamma }A_\gamma ^\nu & g^{\mu \nu }+g^{\gamma \delta }A_\gamma ^\mu A_\delta ^\nu \end{array}\right),$$
(2.22)
where we denote the metric tensors of $`G/H`$ and $`H`$ as

$$g_{\alpha \beta }=g_{ab}\overline{L}_\alpha ^a\overline{L}_\beta ^b,g^{\alpha \beta }=g^{ab}L_a^\alpha L_b^\beta $$
(2.23)
and

$$g_{\mu \nu }=g_{ij}\overline{L}_\mu ^i\overline{L}_\nu ^j,g^{\mu \nu }=g^{ij}L_i^\mu L_j^\nu $$
(2.24)
correspondingly.

Note that the similar form of the metric tensor (2.21), (2.22) appears in the Kaluza-Klein scheme .

The right-invariant vector fields $`R_A=R_A^M_M`$ are the Killing vectors for the left-invariant metric $`\eta _{MN}`$ of $`G`$, as it follows from the definition of $`\{R_A^M\}`$.

Using (2.21) we can rewrite the Killing equation for $`\{\eta _{MN}\}`$ in the following form

$$R_A^\gamma _\gamma g^{\alpha \beta }+g^{\alpha \gamma }_\gamma R_A^\beta +g^{\beta \gamma }_\gamma R_A^\alpha =R^\mu _\mu g^{\alpha \beta }.$$
(2.25)
On the other hand, we can define the metric of $`G/H`$ from the metric $`\{\eta _{MN}\}`$ of $`G`$, requiring the map $`dp`$ to be an isometry.

A direct calculation shows, that the metric of $`G/H`$ is described by $`\{g_{\alpha \beta }\}`$. If we treat $`G/H`$ as a homogeneous Riemannian manifold, we have to conclude from (2.25) that $`_\mu g^{\alpha \beta }=0`$. This condition means that the Lie variation of $`\eta _{MN}`$ for left-invariant vector fields $`L_A=L_A^M_M`$ vanishes, i.e. $`\{\eta _{MN}\}`$ is both invariant. It is possible if and only if $`G`$ is semisimple group. In this case the metric $`\{\eta _{AB}\}`$ of $`T_eG`$ can be identified with an adjoint-invariant Cartan-Killing form.

It is useful to write down here the explicit form of the Killing equations $`\delta \eta _{MN}=0`$ for left-invariant vector fields in the special coordinate system

$`_\mu g_{\alpha \beta }=0`$
$`L_i^\mu _\mu A_\alpha ^\nu =A_\alpha ^\mu _\mu L_i^\nu _\alpha L_i^N`$ (2.26)
$`L_i^\sigma _\sigma g_{\mu \nu }+g_{\mu \sigma }_\nu L_i^\sigma +g_{\nu \sigma }_\mu L_i^\sigma =0.`$
Hence, we have shown that the homogeneous Riemannian manifold $`M`$ can be identified with the quotient space $`G/H`$, where $`G`$ is the isometry group of $`M`$ and $`H=I(q_o)`$ is a stabilizer of an arbitrary fixed point $`q_oM`$. The general geometric analyses of this problem is presented in .

## 3 Quantum Lagrangian for Free Particle in Homogeneous Riemannian Space

Now we consider quantum mechanics for a free particle in a homogeneous Riemannian space $`M`$, $`dim(M)=n`$ with a given action of the group $`G`$ of isometries, $`dim(G)=p>n`$. As it has been shown in the previous section, the configuration space $`M`$ can be identified with the quotient space $`G/H`$, where $`H`$, $`dim(H)=m=pn`$ denotes the stabilizer of an arbitrary fixed point of $`M`$.

In the construction of quantum theory, based on Schwinger’s quantization approach, the key role is played by the realization of a Lie algebra $`\mathrm{Lie}(G)`$ of $`G`$, induced by the realization of $`G`$ on $`M`$. The set of independent Killing vectors, associated with the basis of $`\mathrm{Lie}(G)`$, possesses the properties of permissible variations $`\{\delta q^\mu \}`$, where $`\{q^\mu \}`$ denote the set of coordinate operators describing the position of a particle.

In the case of the homogeneous Riemannian manifold $`G/H`$ the number $`p=dim(G)`$ of independent Killing vectors is bigger than the dimension $`n`$ of the manifold $`G/H`$. Some of these vectors form the representation of the isotropy group $`I([g])`$, $`dim(I([g]))=m=pn`$ that depends on a choice of a point $`[g]G/H`$. The transformations of $`I([g])`$ we can treat as local gauge ones. Therefore, we can divide independent Killing vectors at $`[g]G/H`$ into two sets. The first one generates non-trivial transformations on $`G/H`$, the second one realizes the action of the stabilizer subgroup $`I([g])G`$ on $`M`$ (the group of local gauge transformations).

Making an attempt to realize Schwinger’s quantization procedure immediately as in , one observe the same difficulties as in usual gauge models. Here, as in any theory with first-class constraints, there is a problem of fixing the gauge degrees of freedom, which number in our model equals to $`m=dim(G)dim(G/H)`$.

This procedure is performed in the present model by means of introducing a new configuration space $`G`$ (the space of an isometry group). The local coordinate system in $`G`$ is described by

$$x^M=\{x^M(g):x^M(g)=\{x^\alpha ([g]),x^\mu (g)\},gG\},M=\overline{1,p},\alpha =\overline{1,n},\mu =\overline{n+1,p}$$
(3.1)
where $`\{x^\mu (\text{ })\}`$ are coordinates in the orbit $`gH`$.

The metric $`\{\eta _{MN}(g):M,N=\overline{1,p}\}`$ has been defined in the previous section by the formulae (2.21), (2.22).

Of course, the enlargement of the number of degrees of freedom from $`n=dim(G/H)`$ to $`p=dim(G)`$ brings the appearance of unphysical quantum states. The procedure for its elimination will be presented later.

The quantum Lagrangian describing a free particle in the new configuration space $`G`$ has the following form

$$L_G:=\frac{1}{2}\dot{x}^M\eta _{MN}(g)\dot{x}^NU_q(g)$$
(3.2)
which has been introduced in . Here $`U_q(g)`$ denotes a so-called “quantum potential”. Its role consists of providing the scalar invariance of (3.2) under a general coordinate transformation $`x^M\overline{x}^M=\overline{x}^M(x)`$ on $`G`$ (note that $`[x^M,\dot{x}^N]0`$).

Taking into account $`(m+n)`$-decomposition of the metric in a special coordinate system, introduced in the previous section, the Lagrangian (3.2) can be written as

$$L_G=\frac{1}{2}\dot{x}^\alpha g_{\alpha \beta }([g])\dot{x}^\beta +\frac{1}{2}\left(\dot{x}^\mu +\dot{x}^\alpha A_\alpha ^\mu (g)\right)g_{\mu \nu }(g)\left(\dot{x}^\nu +A_\beta ^\nu (g)\dot{x}^\beta \right)$$
(3.3)
where the first term corresponds to the kinetic energy of a particle on $`G/H`$, while the appearance of the second term is caused by the extension of the physical configuration space from $`G/H`$ to $`G`$.

Since $`G`$ acts on itself simply transitively, the method of constructing quantum theory based on the Lagrangian (3.2) (or (3.3)) coincides with that of developed in . Note that due to semisimplicity of $`G`$, there are two equivalent sets of Killing vectors $`\{v_A^M(g)\}`$, that correspond to the matrices of left and right translations on $`G`$, i.e. $`\{L_A^M(g)\}`$ and $`\{R_A^M(g)\}`$ correspondingly.

In accordance with  the permissible variations of the coordinate operators $`\{x^M\}`$ can be written in the following form

$$\delta x^M=\epsilon ^Av_A^M(g),G=\epsilon ^Av_A^Mp_M,p_M:=\eta _{MN}\dot{x}^N.$$
(3.4)
Here $`\epsilon ^A`$ is an infinitesimal $`c`$-number parameter of a coordinate transformation on $`G`$.

## 4 Algebra of Commutation Relations

Constructing the algebra of commutation relations for operators describing quantum mechanics of the particle on $`G/H`$, we will use the fact that the algebra to be found is contained in the wider one associated with quantum mechanics on $`G`$.

At first we consider the right isometries of the metric $`\{\eta _{MN}\}`$. In this case, in accordance with the results of the previous sections, Killing vectors coincide with left-invariant vector fields $`\{L_i^\mu (g)_\mu |_g\}`$, which determine the generator of right translations as in following

$$G_i=L_i^Mp_\mu ,p_\mu :=\eta _{\mu N}\dot{x}^N=g_{\mu \nu }\left(\dot{x}^\nu +A_\alpha ^\nu \dot{x}^\alpha \right)$$
(4.1)
In this case

$$\begin{array}{ccc}\hfill \delta _ix^\alpha & =0& =\frac{1}{i\mathrm{}}[x^\alpha ,L_i^\mu p_\mu ]\hfill \\ \hfill \delta _ix^\mu & =L_i^\mu & =\frac{1}{i\mathrm{}}[x^\mu ,L_i^\mu p_\mu ].\hfill \end{array}$$
(4.2)
Since $`[x^M,L_i^\mu ]=0`$ and $`det(L_i^\mu )0`$ we can conclude from (4.2) that

$$[x^M,p_\mu ]=i\mathrm{}\delta _\mu ^M.$$
(4.3)
For the case of an arbitrary function $`f(\{x^M\})`$ depending on the coordinates $`\{x^M\}`$ we have

$$\delta _if=L_i^M_Mf=L_i^\mu _if=\frac{1}{i\mathrm{}}[f,L_i^\nu p_\nu ],$$
(4.4)
then

$$[f,p_\mu ]=i\mathrm{}_\mu f.$$
(4.5)
Taking into account the transformation law of $`p_\mu `$ under the transformation $`x^Mx^M+\delta x^M`$ one can easily find

$$[p_\mu ,p_\nu ]=0.$$
(4.6)
Developed by this way commutation relations determine quantum mechanics on the orbit $`gH`$.

Using the commutation relations (4.3-4.6) and the structure equation for $`\{Ł_i^\mu \}`$ one can directly prove that

$$[p_i,p_j]=i\mathrm{}c^k{}_{ij}{}^{}p_{k}^{}$$
(4.7)
where $`p_i:=L_i^\mu p_\mu `$.

Further we consider the left isometries of the metric $`\{\eta _{MN}\}`$ which are described by the set of the Killing vectors $`\{R_A^M_M\}`$. The generator of these transformations has the form

$$G_A=R_A^Mp_M=R_A^\alpha \pi _\alpha +\left(R_A^\mu +A_\alpha ^\mu R_A^\alpha \right)p_\mu $$
(4.8)
where we denote

$`p_\alpha `$ $`=`$ $`\eta _{\alpha M}\dot{x}^M=\pi _\alpha +A_\alpha ^\mu p_\mu ,\pi _\alpha =g_{\alpha \beta }\dot{x}^\beta ,`$
$`p_\mu `$ $`=`$ $`g_{\mu \nu }\left(\dot{x}^\nu +A_\alpha ^\nu \dot{x}^\alpha \right).`$ (4.9)
The vector $`\{\pi _\alpha \}`$ rewritten as

$$\pi _\alpha =p_\alpha A_\alpha ^ip_i,A_\mu ^i=\overline{L}_\mu ^iA_\alpha ^\mu =\overline{L}_\alpha ^i$$
(4.10)
has the sense of the momentum operator of a free particle on $`G/H`$. As far as $`\{R_A^\alpha _\alpha \}`$ are Killing vectors of $`G/H`$, the first term in (4.8) coincides with the generator of isometry transformations of the metric of $`G/H`$, while the second one is caused by extention of the configuration space from $`G/H`$ to $`G`$.

To define the operator properties of $`\pi _\alpha `$, we consider the variation of an arbitrary function $`f(x)`$ of only $`\{x^M\}`$’s:

$$\delta _Af=R_A^M_Mf=\frac{1}{i\mathrm{}}[f,G_A].$$
(4.11)
Substituting the explicit form of the generator $`G`$ into (4.11) one can rewrite (4.11) as

$$R_M^\alpha [f,\pi _\alpha ]=i\mathrm{}R_A^\alpha \left(_\alpha A_\alpha ^iL_i\right)f,L_i=L_i^\mu _i.$$
(4.12)
Using the fact that $`\{\overline{R}_M^A\}`$ is the inverse of $`\{R_A^\mu \}`$ we can contract (4.12) with $`\overline{R}_M^A`$, then

$$[f,\pi _\alpha ]=i\mathrm{}D_\alpha f,D_\alpha :=_\alpha A_\alpha ^iL_i.$$
(4.13)
The commutator of new derivatives $`D_\alpha `$ acts on a scalar function $`f(\{x^M\})`$ as

$$[D_\alpha ,D_\beta ]f=F^i{}_{\alpha \beta }{}^{}L_{i}^{}$$
(4.14)
where

$$F^i{}_{\alpha \beta }{}^{}=_\alpha A_\beta ^i_\beta A_\alpha ^i+c^i{}_{jk}{}^{}A_{\alpha }^{j}A_\beta ^k.$$
(4.15)
A direct calculation leads to

$$[\pi _\alpha ,\pi _\beta ]=i\mathrm{}F^i{}_{\alpha \beta }{}^{}p_i.$$
(4.16)
The object $`\{F^i{}_{\alpha \beta }{}^{}\}`$ in (4.14-4.16) can be treated as a strength tensor of the gauge field $`A_\alpha ^i`$ on $`G/H`$. The corresponding gauge group is the isotropy group $`HG`$.

## 5 Equations of Motion and Hamiltonian

Using the same procedure as developed in  one can construct the Hamiltonian for the system in the configuration space $`G`$, expressed in terms of momentum operators $`p_M=\eta _{MN}\dot{x}^N`$. The Hamiltonian is completely determined by the initial Lagrangian

$$H_G=\frac{1}{2}\left(p_M\frac{i\mathrm{}}{2}\mathrm{\Gamma }_M\right)\eta ^{MN}\left(p_N+\frac{i\mathrm{}}{2}\mathrm{\Gamma }_N\right)=\frac{1}{2}p_M\eta ^{MN}p_N+V_G(x)$$
(5.1)
where

$$V_G=\frac{\mathrm{}^2}{4}(_M\mathrm{\Gamma }^M+\frac{1}{2}\mathrm{\Gamma }_M\mathrm{\Gamma }^M),\mathrm{\Gamma }_M=\mathrm{\Gamma }^N{}_{MN}{}^{}=\frac{1}{2det(\eta _{MN})}_Mdet(\eta _{MN}).$$
(5.2)
Here $`\mathrm{\Gamma }^M_{N_1N_2}`$ denotes the Christoffel symbol constructed with the metric $`\{\eta _{MN}\}`$.

Using the properties of $`(m+n)`$-decomposition one can rewrite (5.1) as

$$H_G=H_{G/H}+H_{orb},$$
(5.3)
where

$$H_{G/H}=\frac{1}{2}\left(\pi _\alpha \frac{i\mathrm{}}{2}\mathrm{\Gamma }_\alpha \right)g^{\alpha \beta }\left(\pi _\beta +\frac{i\mathrm{}}{2}\mathrm{\Gamma }_\beta \right)=\frac{1}{2}\pi _\alpha g^{\alpha \beta }\pi _\beta +V_{G/H},$$
(5.4)
$$H_{orb}=\frac{1}{2}p_ig^{ij}p_j=\frac{1}{2}\left(p_\mu \frac{i\mathrm{}}{2}\mathrm{\Gamma }_\mu \right)g^{\mu \nu }\left(p_\nu +\frac{i\mathrm{}}{2}\mathrm{\Gamma }_\nu \right)=\frac{1}{2}p_\mu g^{\mu \nu }p_\nu +V_{orb}$$
(5.5)
The objects $`\mathrm{\Gamma }_\alpha =\mathrm{\Gamma }^\beta _{\alpha \beta }`$ and $`\mathrm{\Gamma }_\mu =\mathrm{\Gamma }^\nu _{\mu \nu }`$ are defined analogously to $`\mathrm{\Gamma }_M`$. The “quantum potentials” $`V_{G/H}`$ and $`V_{orb}`$ have the form

$$V_{G/H}=\frac{\mathrm{}^2}{4}\left(_\alpha \mathrm{\Gamma }^\alpha +\frac{1}{2}\mathrm{\Gamma }^\alpha \mathrm{\Gamma }_\alpha \right),V_{orb}=\frac{\mathrm{}^2}{4}\left(_\mu \mathrm{\Gamma }^\mu +\frac{1}{2}\mathrm{\Gamma }^\mu \mathrm{\Gamma }_\mu \right).$$
(5.6)
The Heisenberg equations of motion describing dynamics in $`G`$ can be derived by means of $`(m+n)`$-decomposition of the metric

$$\dot{p}_M=\frac{1}{i\mathrm{}}[p_M,H_G].$$
(5.7)
Performing the direct calculation and using commutative relations, one can find

$$\dot{\pi }_\alpha =\frac{1}{2}\pi _\beta _\alpha g^{\beta \gamma }\pi _\gamma +\left(F_{\alpha \beta }g^{\beta \gamma }\right)\pi _\gamma +_\alpha V_{G/H},$$
(5.8)
$$\dot{p}_i=0,$$
(5.9)
where we denote $`F_{\alpha \beta }:=F^i{}_{\alpha \beta }{}^{}p_i`$.

So we can conclude from (5.8, 5.9) that the motion of a particle is governed by a Lorentz-type force represented by the second term in the right hand side of (5.8). This object is determined by the strength tensor (4.15) of the gauge potential $`A_\alpha ^i`$. The motion of a particle on the orbit $`gH`$ is completely flat due to the conservation law (5.9).

The main result of this section consists of the emergence of a gauge structure in quantum theory on a homogeneous manifold. Such a structure is induced by additional degrees of freedom caused by an isotropy group. This result is not surprising because the given theory can be considered as a version of the Kaluza-Klein scheme, that has been exhaustively investigated in a great number of works .

## 6 Coordinate Representation and Physical Sector of States

The procedure for constructing the quantum space of states for quantum mechanics on a homogeneous Riemannian manifold with the simply transitive action of the transformation group $`G`$ has been introduced in . The obtained results are quite applicable in the case we are considering. The problem arising here is how to eliminate unphysical states (that does not refer to quantum mechanics on $`G/H`$) from the whole set of states describing quantum mechanics on $`G`$. The simplest way to perform such a procedure consists of using $`(m+n)`$-decomposition.

According to  the coordinate representation of the operators, corresponding to quantum mechanics on $`G`$, is defined by its action on the wave functions

$$\psi (x):=x|\psi .$$
(6.1)
(here $`|x`$ is an eigenvector of the coordinate operator and $`|\psi `$ denotes an arbitrary vector of state) has the following form

$$\begin{array}{ccc}\hfill \widehat{x}^M& =& x^M\hfill \\ \hfill \widehat{p}_M& =& i\mathrm{}\left(_M+\frac{1}{2}\mathrm{\Gamma }_M\right).\hfill \end{array}$$
(6.2)
Similarly we can write

$$\widehat{H}_G=\frac{\mathrm{}^2}{2}\left(_M+\mathrm{\Gamma }_M\right)\eta ^{MN}\left(_M+\mathrm{\Gamma }_M\right)=\frac{\mathrm{}^2}{2}\frac{1}{\sqrt{\eta }}_M\left(\sqrt{\eta }\eta ^{MN}_N\right),$$
(6.3)
where $`\eta =det(\eta _{MN})`$.

The wave function (6.1) satisfies the Schrödinger equation

$$\frac{\mathrm{}^2}{2}\frac{1}{\sqrt{\eta }}_M\left(\sqrt{\eta }\eta ^{MN}_N\psi \right)=E\psi .$$
(6.4)
The coordinate representation of the generator of permissible variations on $`G`$ has the form

$$\widehat{G}=\epsilon ^A\widehat{v}_A^M\widehat{p}_M=i\mathrm{}\epsilon ^Av_A^M_M,$$
(6.5)
that can be derived using (6.2) and the properties of the Killing vectors $`\{v_A^M_M:a=\overline{1,p}\}`$.

Hence, the coordinate and momentum operators can be rewritten in terms of $`(m+n)`$-decomposition as

$$\widehat{x}^\mu =x^\mu ,\widehat{p}_\mu =i\mathrm{}\left(_\mu +\frac{1}{2}\mathrm{\Gamma }_\mu \right)$$
(6.6)
for the operators describing quantum mechanics on the orbit $`gH`$, and

$$\widehat{x}^\alpha =x^\alpha ,\widehat{p}_\alpha =i\mathrm{}\left(_\alpha +\frac{1}{2}\mathrm{\Gamma }_\alpha \right)$$
(6.7)
for the operators describing quantum mechanics on the quotient space $`G/H`$.

Further we consider the procedure of selection of the physical sector, or, in other words, the states represented by the subset $`L_2(G/H)L_2(G)`$ that describe quantum mechanics on $`G/H`$.

The wave function $`\psi L_2(G)`$ performs the map

$$\psi :G𝐂^n,$$

that can be restricted to the function on $`G/H`$ by means of the section of $`G(G/H,H)`$

$$\begin{array}{ccc}\hfill s:& G/H& G\hfill \\ & [g]& s([g])gH\hfill \end{array}$$
(6.8)
that meets the condition $`\rho (s([g]))=g`$ and performs the correspondence between the equivalence class $`[g]`$ and its representative $`gh=s([g])gHG`$ for some $`hH`$. In this expression the element $`hH`$ completely determines the section s, therefore we denote this section as $`s_h`$.

Hence

$$\begin{array}{ccc}\hfill \psi s_h:=\varphi :& G/H& 𝐂^n\hfill \\ & [g]& \varphi ([g])=\psi (s_h([g]))\psi (gh)\hfill \end{array}$$
(6.9)
is the wave function on $`G`$.

The matrix elements of physical observables calculated on the wave functions $`\varphi =\psi sL_2(G/H)`$ have to be independent on the choice of the section $`s_h`$. It is possible if and only if the wave functions $`\varphi :=\psi s_h`$ and $`\varphi ^{}:=\psi s_h^{}`$ are connected by the unitary transformation

$$\varphi ^{}([g])\psi (gh^{})\psi (ghh^1h^{})=U(h,h^{})\psi (gh)=U(h,h^{})\varphi ([g]).$$
(6.10)
Therefore one can show that the wave functions of the physical sector obey the condition

$$\psi _{phys}(gh)=\sigma _{h^1}\psi _{phys}(g).$$
(6.11)
where $`\sigma _{h^1}`$ is the right unitary representation of $`HG`$ in $`𝐂^n`$ (while $`\sigma _h`$ is the left one).

The representation of $`H`$ on physical states induces the representation of $`\mathrm{Lie}(H)`$ as

$$\stackrel{~}{\sigma }_i:=\frac{d}{d\tau }|_{\tau =0}\sigma _{h_i(\tau )}\mathrm{vect}(𝐂^n)𝐂^n,$$
(6.12)
where $`h_i(\tau )H`$ is an integral curve for the basic element $`T_i|_eT_eH`$. The connection between (6.12) and the generator of coordinate transformation can be expressed as

$$\stackrel{~}{\sigma }_i\psi _{phys}=\frac{d}{d\tau }|_{\tau =0}\psi _{phys}(gh_i^1(\tau ))=\frac{\psi _{phys}(gh_i^1)}{x^\alpha (gh_i^1)}\frac{x^\alpha (gh_i^1)}{x^\mu (h_i^1)}\frac{dx^\mu (h_i^1)}{d\tau }|_{\tau =0}=L_i^\alpha (g)_\alpha \psi _{phys}.$$

Hence, the wave functions of the physical sector of states satisfy the equation

$$L_i^\alpha _\alpha \psi _{phys}\frac{1}{i\mathrm{}}\widehat{p}_i\psi _{phys}=\stackrel{~}{\sigma }_i\psi _{phys},$$
(6.13)
that points to the fact that $`p_i=L_i^\mu p_\mu `$ describe the representation of $`\mathrm{Lie}(H)`$.

Using (6.13) one can express the “horizontal derivative” $`D_\alpha `$ in terms of the generators $`\stackrel{~}{\sigma }_i`$. The derivative $`D_\alpha `$ acts on physical sector as

$$D_\alpha =\left(_\alpha +A_\alpha ^i\stackrel{~}{\sigma }_i\right)\psi _{phys}.$$
(6.14)
This formula coincides with the definition of the invariant derivative associated with the action of the gauge group.

Finally, using (6.14) in (6.3) we find a coordinate representation of $`\widehat{H}_{G/H}`$ on physical sector:

$$\widehat{H}_{G/H}=\frac{\mathrm{}^2}{2}\left(D_\alpha +\mathrm{\Gamma }_\alpha \right)g^{\alpha \beta }D_\beta \frac{\mathrm{}^2}{2}\widehat{C}$$
(6.15)
where $`\widehat{C}=\eta ^{ij}\stackrel{~}{\sigma }_i\stackrel{~}{\sigma }_j`$ is the Casimir operator of the unitary representation of $`H`$.

According to general theory of unitary representations , the irreducible representations of Lie groups are finite dimensional and can be described by eigenvalues of the Casimir operator.

Therefore, the given irreducible unitary representation describes one from several unequivalent theories on $`G/H`$ based on the Hamiltonian (6.3).

The analyses of unequivalent quantum theories has been performed in  in terms of representation theory of Weyl relations. Our final results, obtained by means of extended Schwinger quantization scheme, completely correspond to the results of ().

## 7 Summary and Discussion

Quantum mechanics on the homogeneous manifold $`G/H`$ has been constructed using our extension of Schwinger quantization procedure. The essential feature of quantum mechanics on $`G/H`$ consists of the appearance of the gauge structure induced by some unitary (irreducible) representation of the isotropy subgroup $`HG`$ ($`H`$ plays the role of a gauge group). The gauge field corresponds to the connection 1-form of the fiber bundle $`G(G/H,H)`$. There exist a number of unequivalent quantum theories classified by eigenvalues of the Casimir operator of the unitary representation.

Successful development of quantum mechanics on a homogeneous Riemannian manifold with simply and non-simply transitive transformation groups of isometries shows that extended Schwinger’s quantization scheme is suitable in constructing quantum mechanics on a manifold with a group structure. This approach can be applied to analyze a number of models such as Kaluza-Klein theories  or to generalize simplest hadron models .

## Appendix 1. Realizations of Lie Groups on Manifolds

### Lie Groups and Lie Algebras

Let $`G`$ be a $`p`$-dimensional Lie group with a local coordinate system $`\{x^M(g):gG,M=\overline{1,p}\}`$ at a point $`gG`$.

Left- and right translations are defined as

$$\begin{array}{ccc}\hfill L_g:& G& G\hfill \\ & h& L_gh:=gh,\hfill \end{array}\begin{array}{ccc}\hfill R_g:& G& G\hfill \\ & h& R_gh:=hg.\hfill \end{array}$$
(A1.1)
In the tangent space $`T_hG`$, $`L_g`$ and $`R_g`$ induce the following differential maps

$$dL_g:T_hGT_{gh}G,dR_g:T_hGT_{hg}G.$$
(A1.2)
In the local coordinate system $`\{x^M()\}`$ the element $`A|_hT_hG`$ can be written as

$$A|_h=a^M(h)_M|_h.$$
(A1.3)
Therefore we can express the transformations (A1.2) in the local form

$$dL_g(A|_h)=a^M(h)\frac{x^N(gh)}{x^M(h)}\frac{}{x^N(gh)}=a^M(h)L_M^N(gh,h)\frac{}{x^N(gh)},$$
(A1.4)
$$dR_g(A|_h)=a^M(h)\frac{x^N(hg)}{x^M(h)}\frac{}{x^N(hg)}=a^M(h)R_M^N(hg,h)\frac{}{x^N(hg)},$$
(A1.5)
where we denote the matrices of left and right translations together with their inverses as

$$L_M^N(gh,h)=\frac{x^N(gh)}{x^M(h)},\overline{L}_N^M(h,gh)=\frac{x^M(h)}{x^N(gh)},$$
(A1.6)
$$R_M^N(hg,h)=\frac{x^N(hg)}{x^M(h)},\overline{R}_N^M(h,hg)=\frac{x^M(h)}{x^N(hg)},$$
(A1.7)
(here $`\overline{L}=L^1`$, $`\overline{R}=R^1`$)

The Lie algebras of left- and right-invariant vector fields are constructed by left and right translations of the elements of $`T_eG`$ ($`eG`$ denotes the unit element) correspondingly.

We denote the basic element of $`T_eG`$ as

$$T_A|_e=\frac{}{x^A(e)}:=_A|_e.$$
(A1.8)
Then the set of left \[right\] invariant vector fields

$$L_A|_g:=dL_g\left(\frac{}{x^A}|_e\right)=dL_g(T_A|_e)=L_A^M(g)\frac{}{x^M}|_g$$
(A1.9)
$$\left[R_A|_g:=dR_g\left(\frac{}{x^A}|_e\right)=dR_g(T_A|_e)=R_A^M(g)\frac{}{x^M}|_g\right]$$
(A1.10)
form a basis of the left \[right\] Lie algebra $`\mathrm{Lie}(G)`$ of the Lie group $`G`$. The corresponding matrices $`L(g)=\{L_A^M(g)\}`$ and $`R(g)=\{R_A^M(g)\}`$ are obtained by the reduction of (A1.6), (A1.7):

$$L_A^M(g)=L_A^M(gh,h)|_{h=e},\overline{L}_M^A(g)=\overline{L}_M^A(h,gh)|_{h=e},$$
(A1.11)
$$R_A^M(g)=R_A^M(hg,h)|_{h=e},\overline{R}_M^A(g)=\overline{L}_M^A(h,hg)|_{h=e},$$
(A1.12)
Here, as in section (2) the first lot of Latin indices $`A,B,\mathrm{}=\overline{1,p}`$ is used to indicate the group degrees of freedom (i.e. the frame of $`T_eG`$), and the final one $`M,N,\mathrm{}=\overline{1,p}`$ describes the tensor degrees of freedom.

The structure equations for the left Lie algebra is:

$$[L_A,L_B]=c^C{}_{AB}{}^{}L_{C}^{},$$
(A1.13)
or, in a local form

$$L_A^M_ML_B^NL_B^M_ML_A^N=c^C{}_{AB}{}^{}L_{C}^{N}.$$
(A1.14)
The right Lie algebra has the basis $`\{R_A=R_A^M_M\}`$ and obeys the similar structure equations, that can be obtained by the following replacement

$$L_A^MR_A^M,c^C{}_{AB}{}^{}c^C{}_{AB}{}^{}.$$

The inverse matrix $`\overline{L}`$ satisfies the Maurer-Cartan equations

$$_M\overline{L}_N^A_N\overline{L}_M^A=c^A{}_{BC}{}^{}\overline{L}_{M}^{B}\overline{L}_N^C.$$
(A1.15)
Note, that left and right Lie algebras are commutative

$$R_A^M_ML_B^N=L_B^M_MR_A^N.$$
(A1.16)
### Action of Lie Group on Manifold

Let $`M`$ and $`G`$ be a smooth manifold and the Lie group of right transformations on $`M`$ defined by the map

$$\begin{array}{ccc}\hfill \rho :& M\times G& M\hfill \\ & (x,g)& y:=\rho _gx,\hfill \end{array}$$
(A1.17)
with the following properties

1. $`g_{1,2}G`$, $`\rho _{g_1}\rho _{g_2}=\rho _{g_2g_1}`$;
2. $`\rho _e=\mathrm{id}_M`$ (the identity map);
3. $`gG`$, $`\rho _g:MM`$ is a diffeomorphism ($`\rho _g\mathrm{Diff}(M)`$).

The realization (A1.17) of the Lie group as the transformation group induces the realization of the Lie algebra by the following procedure.

Let $`A\mathrm{Lie}(G)`$, $`g_A(\tau ):=\mathrm{exp}(\tau A)G`$ be an integral curve of $`A`$ (one-parametric subgroup of $`G`$, $`g_A(0)=e`$). Then the vector

$$\stackrel{~}{\rho }_A|_x=\frac{d}{d\tau }|_{\tau =0}\rho _{\mathrm{exp}(\tau A)}(x)T_xM$$

defines the realization of $`A\mathrm{Lie}(G)`$. Due to the homomorphic nature of the map $`\rho :G\mathrm{Diff}(M)`$, the vector subspace $`\stackrel{~}{\rho }_{\mathrm{Lie}(G)}\mathrm{vect}(M)`$ is finite dimensional ($`\mathrm{vect}(M)`$ denote the space of vector fields over $`M`$).

A Lie group can be realized on itself with the use of left \[right\] translations. The induced realization of the Lie algebra coincides with the Lie algebra of right \[left\] invariant vector fields. The basic element of $`T_eG`$

$$T_A|_e=\delta _A^M_M|_e$$

is represented by a vector

$$\frac{d}{d\tau }|_{\tau =0}x^M(gg_A(\tau ))_M|_g=L_A^M(g)_M|_g.$$
(A1.18)
Similarly, for the left action we have

$$\frac{d}{d\tau }|_{\tau =0}x^M(g_A(\tau )g)_M|_g=R_A^M(g)_M|_g.$$
(A1.19)
### Metric of Lie Group

The tangent space $`T_eG`$ at the unit element $`eG`$ is a $`p`$-dimensional vector space. We assume that there exists a scalar product defined by

$$\begin{array}{ccc}\hfill (,):& T_eG\times T_eG& 𝐑\hfill \\ & A|_e,B|_e& (A|_e,B|_e).\hfill \end{array}$$
(A1.20)
The scalar products of the basic elements $`\{T_A|_e:A=\overline{1,p}\}`$ form the matrix

$$\eta _{AB}:=(T_A|_e,T_B|_e)=\mathrm{const}$$
(A1.21)
that obeys the tensor transformation law under $`Gl_p`$ transformations in $`T_eG`$.

Using (A1.21) one can easily show that the scalar product of left-invariant fields $`\{L_A\}`$ on $`G`$ equals to the matrix (A1.21):

$$(L_A|_g,L_B|_g)=(L_A|_e,L_B|_e)(T_A|_e,T_B|_e)=\eta _{AB}.$$
(A1.22)
This scalar product can be identified with the left-invariant metric of $`G`$. If $`G`$ admits a subgroup $`HG`$, the metric can be chosen in the diagonal form

$$\{\eta _{AB}\}=\left(\begin{array}{cc}g_{ab}& 0\\ 0& g_{ij}\end{array}\right),\{\eta ^{AB}\}=\left(\begin{array}{cc}g^{ab}& 0\\ 0& g^{ij}\end{array}\right),$$
(A1.23)
by means of $`Gl_p`$ transformation. The tensor $`\{g_{ij}\}`$ in (A1.23) has the sense of the metric of $`T_eH`$.

The components of the metric of $`G`$ can be defined with respect to the holonomic frame of $`\mathrm{vect}(G)`$ as the following scalar product

$$\eta _{MN}(g):=(\frac{}{x^M}|_g,\frac{}{x^N}|_g).$$
(A1.24)
Thus, using (A1.22), (A1.24) we can write

$$\eta _{AB}=(L_A|_g,L_B|_g)=L_A^M(g)L_B^N(g)(\frac{}{x^M}|_g,\frac{}{x^N}|_g).$$

Therefore,

$$\eta _{MN}=\overline{L}_M^A(g)\overline{L}_N^B(g)\eta _{AB}$$
(A1.25)
is the left-invariant metric of $`G`$.

Under the coordinate transformation being performed by the right translations the metric (A1.25) transforms as

$$\eta _{M_1M_2}(g_1g_2)=\frac{x^{N_1}(g_2)}{x^{M_1}(g_1g_2)}\frac{x^{N_2}(g_2)}{x^{M_2}(g_1g_2)}\eta _{N_1N_2}(g_2).$$
(A1.26)
Such a transformation law means that the right translations on $`G`$ are isometric transformations of the metric (A1.25). Equivalently, the Lie variation of (A1.25) associated with the right-invariant vector field vanishes, i.e. the right Lie algebra consists of Killing vectors.

However, the left-invariant vector field is not a Killing vector of (A1.25) in general case. It is possible if and only if the Lie group is semisimple. In this case $`\{\eta _{AB}\}`$ coincide with an adjoint-invariant Killing-Cartan form and the right-invariant metric of $`G`$ is the same as the left-invariant one. Therefore, Killing vectors of $`\{\eta _{MN}\}`$ correspond to both Lie algebras.

## Appendix 2. Connection 1-form of Principal Fiber Bundle

The connection 1-form $`\omega 𝒜^1(G,\mathrm{Lie}(H))`$ (see, for example, ) of the principal fiber bundle $`G(G/H,H)`$ can be defined as the restriction of the Maurer-Cartan form of $`G`$ to $`H`$ by the identification $`\mathrm{Lie}(H)`$ with $`T_eH`$:

$$\omega :\mathrm{vect}(G)\mathrm{Lie}(H)T_eH.$$
(A2.1)
In this case we can write

$$\omega |_g=\omega _M(g)dx^M|_g,\omega _M(g)=\overline{L}_M^iT_i|_e,$$
(A2.2)
where $`\{T_i|_e:i=\overline{n+1,p}\}`$ denotes a basis of $`T_eH`$.

In the local coordinate system corresponded to $`(m+n)`$-decomposition, (where $`L_i^\alpha =0`$), the connection 1-form has the following form

$$\omega |_G=\omega _Mdx^M|_g=\overline{L}_M^iL_i^Ndx^M|_g\frac{}{x^N}|_g=\omega _M^\mu dx^M|_g\frac{}{x^\mu }|_g.$$
(A2.3)
Due to the properties of the matrices $`L`$ and $`\overline{L}`$ in such a coordinate system one can observe that

$$\omega ^\mu =\omega _M^\mu dx^M=dx^\mu +\overline{L}_\alpha ^iL_i^\mu dx^\alpha =dx^\mu +A_\alpha ^\mu dx^\alpha ,$$
(A2.4)
where $`A_i^\mu =\overline{L}_\alpha ^iL_i^\mu `$ has the sense of a gauge field.