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# First principles elastic constants and electronic structure of 𝜶-Pt2Si and PtSi

## I Introduction

Metallic Pt silicide compounds are used to make rectifying junctions on silicon substrates. The Schottky barrier, which determines the activation energy for transport of the charge carriers (holes), is 220–240 meV for orthorhombic PtSi on p-type Si(001), matching an important atmospheric “transparency window” in the infrared region. For this reason these materials are well suited to infrared detector applications. Orthorhombic IrSi has also been used in these applications and has a Schottky barrier of 160 meV on Si(001), matching a lower portion of the transparency window. An important advantage of the silicides is that they are more compatible with current silicon-based fabrication technology than infrared sensitive semiconductors such as InSb and Hg$`_\text{x}`$Cd$`_{1\text{x}}`$Te.

Despite their importance in infrared detector applications, relatively little theoretical work has been done to investigate the fundamental electronic structure and equilibrium properties of the Pt silicides. Bisi *et al.* used the iterative extended Huckel method to calculate the angular-momentum-resolved density of states (DOS) for a number of near noble-metal silicides, including $`\alpha `$-Pt2Si and PtSi. Yarmoshenko *et al.* compared x-ray photoelectron spectroscopy (XPS) and x-ray emission spectroscopy (XES) measurements to the electronic structure calculated using a linear muffin-tin orbital (LMTO) method for a number of 4d and 5d silicides, including PtSi. In order to provide a more complete understanding of the properties of the Pt silicides we have carried out first principles electronic structure calculations for two room-temperature stable phases, tetragonal $`\alpha `$-Pt2Si and orthorhombic PtSi. In addition to calculating all of the equilibrium structural parameters (Sec. II) we have also obtained values for all of the zero-pressure elastic constants (Sec. III) for both phases. We have investigated the electronic structure (Sec. IV) which is directly relevant to the infrared detector applications of these materials. The purpose in all of these calculations has been to provide a fundamental understanding of the ground state properties of the Pt silicides. We summarize our results in Sec. V.

## II Atomic structure

### A Crystal structures

Table I summarizes the characteristics of the equilibrium crystal structures for each of the materials considered here. The pure Pt and Si constituents of the Pt silicides both crystallize in a cubic structure under normal conditions, face-centered cubic (fcc) for Pt and cubic diamond for Si. Both cubic structures are characterized by a single lattice constant $`a`$ (Table II).

The conventional unit cells of the two Pt silicides $`\alpha `$-Pt2Si and PtSi are illustrated in Fig. 1. The structure of the room-temperature ($`T<968`$ K) $`\alpha `$-phase of Pt2Si is body-centered tetragonal (bct) and resembles a distorted CaF2 structure. A central Si atom is surrounded by eight Pt atoms, which are located in the corners of a rectangular cell elongated along the $`𝐜`$-axis. There are two symmetry-equivalent Pt and one Si atom in the primitive cell. The unit cell is characterized by two lattice constants $`a`$ and $`c`$ (Table II).

PtSi has a primitive orthorhombic structure \[see Fig. 1(b)\] with four symmetry-equivalent Pt and four symmetry-equivalent Si atoms per primitive cell in an MnP-type lattice. This structure is characterized by three lattice constants, denoted $`a`$, $`b`$, and $`c`$ (Table II). Half of the Pt and half of the Si atoms in the primitive cell are located in a (010) plane at $`\frac{1}{4}b`$ with the rest of the atoms in a (010) plane at $`\frac{3}{4}b`$. The in-plane atomic coordinates are not completely specified by the space group symmetry and thus there are four free internal structural parameters $`u_{\text{Pt}}`$, $`v_{\text{Pt}}`$, $`u_{\text{Si}}`$, and $`v_{\text{Si}}`$ (the “1st position” column in Table I). The experimental values are given in Table III. Each Si is surrounded by six Pt atoms at the corners of a distorted trigonal prism. The Pt atoms have six Si neighbors at the corners of a distorted octahedron, and four Pt neighbors, which are positioned in four of the octahedral interstices. The Pt atoms are arranged in zig-zag chains along the $`[100]`$ direction.

### B FPLMTO method

The equilibrium structural parameters and zero-pressure elastic constants were calculated with a full potential linear muffin-tin orbital (FPLMTO) method which makes no shape approximation for the crystal potential. For mathematical convenience the crystal is divided into regions inside atomic spheres, where Schrödinger’s equation is solved numerically, and an interstitial region. In our FPLMTO method the basis functions in the interstitial region are smoothed Hankel functions. This method does *not* require the use of empty spheres, even for open structures such as cubic-diamond-phase Si. The atoms were treated scalar relativistically within the local density approximation, using the exchange-correlation potential of Ceperley and Alder. Spin-orbit interactions were not included. The choice of basis functions for the Pt and Si atoms was optimized according to the procedure described in Ref. . The parameters describing the basis are listed in Table IV and were used in the calculations for both silicides in addition to pure Pt and pure Si. The Si 3$`s`$, 3$`p`$, 3$`d`$, and 4$`f`$ as well as the Pt 6$`s`$, 6$`p`$, 5$`d`$, and 5$`f`$ were all included as valence orbitals. The Pt semi-core 5$`s`$ and 5$`p`$ were treated as core orbitals and we have not used the frozen overlapped core approximation (FOCA—see Ref. ).

The equilibrium volume $`V_0`$ and bulk modulus $`B_0`$ of Pt and Si were determined by fitting the total energy calculated at nine different lattice constants to a Murnaghan equation of state. In the case of Pt (Si) we used a 24$`\times `$24$`\times `$24 (12$`\times `$12$`\times `$12) cubic special $`𝐤`$-point mesh which gave 6912 (864) points in the full Brillouin zone (BZ) and 182 (28) points in the irreducible wedge. In addition, a real space mesh is used for calculating integrals of the potential over the interstitial region. We used a 16$`\times `$16$`\times `$16 mesh for Pt and an 18$`\times `$18$`\times `$18 mesh for Si. With these choices the total energies were converged to better than 1 $`\mu `$Ry per atom.

In order to determine the equilibrium lattice constants of the silicides, the total energy hypersurfaces were minimized simultaneously with respect to all of the lattice parameters. In the case of tetragonal $`\alpha `$-Pt2Si, total-energy calculations were performed at nine different values of each of the two lattice constants $`a`$ and $`c`$ (a total of 81 calculations) in the range $`0.93a/a_{\text{exp}},c/c_{\text{exp}}1.07`$. For orthorhombic PtSi we used seven different values of $`a`$, $`b`$, and $`c`$, respectively (343 calculations), within the same relative ranges. For both $`\alpha `$-Pt2Si and PtSi, 216 $`𝐤`$-points were sampled in the full BZ which reduced to 28 and 27 special $`𝐤`$-points in the irreducible wedge, respectively. In the case of $`\alpha `$-Pt2Si a 16$`\times `$16$`\times `$16 real space mesh was used for the interstitial integrals and a 24$`\times `$16$`\times `$24 mesh was used for PtSi. With these choices the energy per atom differed from the fully converged value (which was found for approximately 13 000 $`𝐤`$-points in the full BZ) by 0.20 mRy for $`\alpha `$-Pt2Si and 0.19 mRy for PtSi. The resulting total energy hypersurfaces, $`E(a,c)`$ and $`E(a,b,c)`$, were each fit to a third order polynomial in the lattice parameters. These polynomials were then minimized to yield the equilibrium parameters. The bulk modulus and equilibrium volume were obtained by fitting the total energy as a function of volume to a four-term Birch-Murnaghan equation of state,

$$E(V)=\underset{n=1}{\overset{4}{}}a_nV^{2n/3}.$$
(1)
This fit was differentiated twice, yielding the bulk modulus $`B_0=V\left[\frac{^2E(V)}{V^2}\right]_{V_0}`$ at the theoretical equilibrium volume.

The four free internal structural parameters of orthorhombic PtSi, ($`u_{\text{Pt}}`$, $`v_{\text{Pt}}`$, $`u_{\text{Si}}`$ and $`v_{\text{Si}}`$ in Table I), were determined self-consistently by calculating the ab initio forces on the ions and, within the Born-Oppenheimer approximation, relaxing the position of each individual atom in the direction of the forces until the absolute values of the forces were converged to less than 1.5 mRy/a.u. 512 special $`𝐤`$-points were used within the full BZ (corresponding to 64 in the irreducible wedge). Initially the atomic positions were relaxed starting from the experimental structure and holding the three lattice constants fixed at their experimental values. Using these theoretically determined internal parameters, the theoretical equilibrium lattice constants, $`a_0`$, $`b_0`$, and $`c_0`$, as well as the bulk modulus $`B_0`$, were determined using the procedure described above. A second geometry relaxation was then carried out but now holding the lattice constants fixed at these theoretically determined equilibrium values. This yielded a second set of internal structural parameters which we refer to as the self-consistent theoretical values. In principle this cycle could be repeated many times to obtain a set of lattice constants and internal parameters which are truly “self-consistent.” However, in practice we find that after the first cycle there are only small differences between the two sets of internal parameters (see Table III) and so we regard them as being converged. We also note that the value of $`B_0`$ obtained using fixed values of the internal structural parameters, as described here, is not strictly correct and that we relax the constraint of fixed internal parameters when we discuss the elastic constants (including $`B_0`$) in Sec. III E.

### C Equilibrium properties

In order to test our method and, in particular, to test our choice of basis functions, we calculated the equilibrium lattice constant $`a_0`$ and bulk modulus $`B_0`$ for Pt and Si as described in Sec. II B. The results are given in Table II and compared to experimental data. Since we will focus next on the elastic constants, we pay particular attention to $`B_0`$, which is essentially an elastic constant. We see in Table II that we obtain rather good agreement between our values and the experimental data. The self-consistent equilibrium lattice-constants $`a_0`$ and $`c_0`$ for $`\alpha `$-Pt2Si are also listed in Table II, along with the theoretical $`a_0`$, $`b_0`$, and $`c_0`$ lattice constants for PtSi. The bulk moduli $`B_0`$ at the theoretical volumes for both Pt silicides are also given.

In Table III we list the internal structural parameters for PtSi. The values calculated using the experimental lattice constants are very close to those measured by Graeber *et al.* Comparing the atomic positions using the experimental versus the theoretical internal parameters, we find absolute shifts in the positions of less than 0.028 a.u. The self-consistent internal parameters obtained using the theoretical lattice constants are generally even closer to the experimental values. In this case the absolute atomic shifts relative to the experimental geometry are less than 0.023 a.u.

The theoretical cohesive energies $`E_{\text{coh}}`$ and heats of formation $`\mathrm{\Delta }H_\text{f}`$ for the self-consistent equilibrium atomic geometries are compared to the experimental values in Table V. As is typically the case, our local-density-functional based calculations overestimate the cohesive energy. However, the calculated heats of formation are much closer to the experiment. The experimental heats of formation are given for $`T=298.15`$ K whereas the theoretical values correspond to $`0`$ K and do not include corrections for zero-point vibrations. We note that the heats of formation are very similar for the two silicides and that a plot of the theoretical $`\mathrm{\Delta }H_\text{f}`$ as a function of atomic percent Pt is concave up, as required for the silicides to both be thermodynamically stable.

## III Elastic constants

### A Method of calculation

The elastic constants determine the stiffness of a crystal against an externally applied strain. For small deformations we expect a quadratic dependence of the crystal energy $`E`$ on the strain (Hooke’s law). The elastic constants $`c_{ijkl}`$ describe this quadratic behavior. Consider a displacement $`𝐮(𝐑)`$ which takes every Bravais lattice point $`𝐑`$ of the undistorted lattice to a new position $`𝐑^{}`$ in the strained lattice,

$$R_i^{}=R_i+u_i(𝐑),$$
(2)
where the index $`i`$ corresponds to Cartesian coordinates. If we assume the applied strain is homogeneous (uniform throughout the crystal), we can rewrite Eq. 2 as

$$R_i^{}=\underset{j}{}\alpha _{ij}R_j\text{with}\alpha _{ij}=\delta _{ij}+\frac{u_i(𝐑)}{R_j}.$$
(3)
For a homogeneous applied strain the displacement gradients $`u_i(𝐑)/R_j`$ are simply constants, independent of $`𝐑`$. These displacement gradients define the nine components of a tensor. However, since the total energy $`E`$ cannot change under rotations of the crystal as a whole, $`E`$ can only depend on the symmetric part of the deformation, called the strain tensor $`\mathit{ϵ}`$:

$$ϵ_{ij}=\frac{1}{2}\left[\frac{u_i(𝐑)}{R_j}+\frac{u_j(𝐑)}{R_i}\right].$$
(4)
Expanding the internal energy $`E(V,`$$`\mathit{ϵ}`$$`)`$ of the crystal with respect to the strain tensor gives

$$\begin{array}{cc}\hfill E(V,\{ϵ_{mn}\})=E(V)& +V\underset{ij}{}\sigma _{ij}ϵ_{ij}\hfill \\ & +\frac{V}{2}\underset{ijkl}{}c_{ijkl}ϵ_{ij}ϵ_{kl}+\mathrm{},\hfill \end{array}$$
(5)
where the stress tensor $`𝝈`$ is defined by

$$\sigma _{ij}=\frac{1}{V}\left[\frac{E(V,\{ϵ_{mn}\})}{ϵ_{ij}}\right]_{\mathit{ϵ}=0},$$
(6)
the second order adiabatic elastic constants are given by

$$c_{ijkl}=\frac{1}{V}\left[\frac{^2E(V,\{ϵ_{mn}\})}{ϵ_{ij}ϵ_{kl}}\right]_{\mathit{ϵ}=0},$$
(7)
and $`V`$ is the volume of the unstrained crystal. It is convenient to use Voigt notation which takes advantage of the symmetries of the tensors: $`xx1,yy2,zz3,yz4,xz5`$ and $`xy6`$. Using this notation Eq. (5) becomes

$$E(V,\{e_i\})=E(V)+V\underset{i}{}\sigma _ie_i+\frac{V}{2}\underset{ij}{}c_{ij}e_ie_j+\mathrm{}$$
(8)
with the strain tensor given by

$$\mathit{ϵ}=\left(\begin{array}{ccc}e_1& \frac{1}{2}e_6& \frac{1}{2}e_5\\ \frac{1}{2}e_6& e_2& \frac{1}{2}e_4\\ \frac{1}{2}e_5& \frac{1}{2}e_4& e_3\end{array}\right).$$
(9)
In order to calculate all $`M`$ elastic constants of a crystal we applied $`M`$ independent strains $`\mathit{ϵ}`$(I) to the unit cell, using Eqs. (3) and (4) to determine the atom positions within the strained unit cell. In particular, we have $`M=3`$ for both cubic Si and cubic Pt, $`M=6`$ for tetragonal Pt2Si, and $`M=9`$ for orthorhombic PtSi. Each strain $`I=1,\mathrm{},M`$ was parameterized by a single variable $`\gamma `$ and we calculated the total energy $`E^{(I)}(\gamma )`$ for a number of small values of $`\gamma `$. For these small distortions, $`E^{(I)}(\gamma )`$ was fit to a polynomial in $`\gamma `$ and then equated to the appropriate elastic constant expression $`E(V,\{e_i^{(I)}(\gamma )\})`$ in Eq. (8). From all of the fits we obtained a system of $`M`$ linear equations for the elastic constants, which was solved for the $`c_{ij}`$. Since we always take the undistorted crystal to be the zero-pressure theoretical equilibrium structure, the applied stress $`𝝈`$ is zero and so the second term of Eqs. (5) and (8) does not enter in the calculations described here.

The parameterizations we used for the three independent strains in the cubic cases of Pt and Si are given in Table VI. Strain $`I=1`$ is a volume-conserving stretch along the $`𝐳`$-axis, the second strain is equivalent to simple hydrostatic pressure, and strain $`I=3`$ corresponds to a volume-conserving monoclinic shear about the $`𝐳`$-axis. We carried out calculations for 9 values of $`\gamma `$ in the range of $`0.01`$ to $`0.01`$ for strains 1 and 2. However, for strain 3 we calculated 9 points in the range from $`0.04`$ to $`0.04`$ because the changes in the energy were rather small (a maximum of 0.1 mRy for $`\gamma =0.01`$), leading to larger error estimates in the case of the smaller range. In order to calculate the six independent and non-vanishing elastic constants of tetragonal $`\alpha `$-Pt2Si we used the strains given in Table VII. Orthorhombic PtSi has nine independent elastic constants and we chose the nine strains listed in Table VIII. For each of the silicide strains we carried out calculations for seven values of $`\gamma `$ in the range of $`0.01`$ to $`0.01`$, except for strains 8 and 9 in the case of PtSi where only five values of $`\gamma `$ were considered (these monoclinic strains were particularly CPU intensive). Calculational errors in the elastic constants were determined from the least-squares fit to $`E(\gamma )`$. All of our results were obtained from fits of the energy to third order in $`\gamma `$ because these yielded the smallest errors compared to polynomials of order two and four; the single exception was Pt $`c_{44}`$, where minimum standard errors resulted from a fourth order fit.

Calculations of the elastic constants require a very high degree of precision because the energy differences involved are of the order of $`10`$ to $`1000\mu `$Ry. This circumstance requires the use of a fine $`𝐤`$-point mesh. With our choice of 23 328 special $`𝐤`$-points in the full BZ for Pt, 864 for Si, and 5832 for $`\alpha `$-Pt2Si and PtSi, the energy per atom was converged to $`1\mu `$Ry or better in all cases. In order to minimize numerical uncertainties we used the same $`𝐤`$-point mesh for all of the calculations in a given material. The differing symmetries of the various strains $`I`$ resulted in differing numbers of irreducible $`𝐤`$-points. We also checked that we obtained the same total energy for $`\gamma =0`$, regardless of strain $`I`$ (and hence different symmetry and irreducible $`𝐤`$-points). All of the calculations were carried out at the theoretical equilibrium lattice constants listed in Table II. Relaxation of the internal degrees of freedom was carried out in the case of all nine PtSi elastic constants. These relaxations are necessary because the atomic positions are not completely fixed by the space group symmetry, even for the unstrained crystal, and consequently there exist free internal parameters (see Table III) which must be redetermined for any distortion of the crystal, including hydrostatic pressure. Relaxations were also carried out in those cases where the strain-induced symmetry-reduction prompted it ($`c_{44}`$ for Si and strains 1, 4, 6 for $`\alpha `$-Pt2Si). For comparison we have calculated “frozen” elastic constants in these same cases, where the internal structural parameters where frozen at their zero-strain equilibrium values.

### B Pt

The three elastic constants for Pt are listed in Table IX. Pt is the only one of the metals considered in this work for which experimental data on elasticity is available. MacFarlane *et al.* extrapolated the values to 0 K, which makes them well suited for a comparison to our zero-temperature calculations. In the case of $`c_{11}`$ and $`c_{12}`$ we find good agreement between our results and the experimental data (within 3–4%). The value of $`c_{44}`$ deviates by 14%, although the absolute error is approximately 10 GPa for all three elastic constants. The error in $`c_{44}`$ can be understood if we look closely at the band structure. Pt exhibits a wealth of van Hove singularities directly at the Fermi energy, making it difficult to integrate over the Fermi surface. A high density of $`𝐤`$-points (23 328 in the full BZ) and a very small smearing width of 7 mRy in the higher-order smearing procedure are essential because the Fermi energy and hence the total energy depend quite sensitively on these parameters. The calculated value of $`c_{44}`$ was found to be more sensitive to the $`𝐤`$-points than the other two elastic constants. Conversely, the silicides did not warrant such a special treatment and were calculated with a smearing width of 25 mRy. It seems plausible that a more accurate treatment of the elastic properties of Pt may also require inclusion of spin-orbit coupling. The bulk modulus calculated from the theoretical values of the elastic constants \[$`B_0=\frac{1}{3}(c_{11}+2c_{12})`$\] is 290.8 GPa. It agrees well with both the experimental value of 288.4 GPa and the one extracted from the fit to a Murnaghan equation of state, 287.8 GPa (Sec. II C).

The requirement of mechanical stability in a cubic crystal leads to the following restrictions on the elastic constants

$$(c_{11}c_{12})>0,c_{11}>0c_{44}>0,(c_{11}+2c_{12})>0.$$
(10)
The Pt elastic constants in Table IX obey these stability conditions, including the fact that $`c_{12}`$ must be smaller than $`c_{11}`$. These conditions also lead to a restriction on the magnitude of $`B_0`$. Since $`B_0`$ is a weighted average of $`c_{11}`$ and $`c_{12}`$ and stability requires that $`c_{12}`$ be smaller than $`c_{11}`$, we are left with the result that $`B_0`$ is required to be intermediate in value between $`c_{11}`$ and $`c_{12}`$,

$$c_{12}<B_0<c_{11}.$$
(11)
### C Si

Because Si has a cubic structure, it has only three distinct, non-vanishing elastic constants. These were determined with the same strains as in the case of Pt (Table VI). Our results are close to experiment, as indicated in Table IX. The bulk moduli from the total energy minimization and from the elastic constants \[$`B_0=\frac{1}{3}(c_{11}+2c_{12})`$\] have the same value of 95.9 GPa, close to the one calculated from the experimental elastic constants, 97.0 GPa. The Si elastic constants in Table IX also obey the cubic stability conditions in Eq. (10), meaning that $`c_{12}<B_0<c_{11}`$.

It is perhaps worth noting that the calculation of $`c_{44}`$ required a relaxation of the positions of the Si atoms within the distorted unit cell. The symmetry reduction by the monoclinic shear ($`\mathit{ϵ}`$(3) in Table VI) allowed the Si atoms to relax in the $`[001]`$ direction. Without this relaxation, $`c_{44}`$ would have been 108.6 GPa; this is to be compared with the relaxed value of 79.9 GPa and the experimental value of 79.1 GPa. We have also obtained the dimensionless Kleinman internal displacement parameter $`\zeta `$ which determines the magnitude of the internal displacements along the $`[001]`$ direction,

$$\mathrm{\Delta }u_3^{(I=3)}=\zeta \frac{a}{4}ϵ_{xy},$$
(12)
where $`a`$ is the lattice constant and $`ϵ_{xy}=\frac{1}{2}e_6`$ is the appropriate element of the strain tensor \[Eq. (9) and Table VI\]. Fitting our calculated values of $`\mathrm{\Delta }u_3^{(I=3)}`$ to a quadratic function in $`\gamma `$ we find a value of $`\zeta =0.53`$ which agrees very well with the experimental value of 0.54.

### D $`𝜶`$-Pt2Si

We have applied the six strains listed in Table VII in order to determine the elastic constants of tetragonal $`\alpha `$-Pt2Si. The orthorhombic strains 1 and 4, and the monoclinic strain 6 all reduce the symmetry of the crystal in such a way that the positions of the Pt atoms are no longer completely fixed by the symmetry. The strain-induced forces drive them into energetically more favorable positions. However, the Si atom occupies a center of inversion symmetry and thus Si internal displacements are forbidden in all cases (i.e. the strain-induced forces are identically zero). Symmetry also places specific restrictions on the nature of the Pt displacements. The symmetry of strain 6, corresponding to $`c_{44}`$, allows Pt internal displacements along both the $`[010]`$ and $`[001]`$ directions, while the inversion operation leads to the requirement that the displacements must be equal and opposite for the two Pt atoms in the primitive cell. The symmetry of strain 4, corresponding to $`c_{11}`$, is the same as the symmetry of strain 1 and both allow internal displacements only along $`[001]`$. Once again the presence of inversion requires that the displacements of the two Pt atoms be equal and opposite. Strain 5, corresponding to $`c_{33}`$, and strain 2 result in the same symmetry as the unstrained crystal and therefore there are no internal displacements associated with these cases, since there are no degrees of freedom in the internal atomic coordinates of the unstrained crystal. Strain 3 does lower the symmetry but internal displacements are still symmetry-forbidden. This fact, combined with the lack of displacements associated with strain 2 means that $`c_{66}`$ is unaffected. We note that since strains 1 and 4 result in the same symmetry reduction relative to the unstrained crystal there will necessarily be a formal symmetry-required relationship between the internal displacements for these two strains. This relationship is obtained directly from the first principles calculations.

In addition to placing restrictions on the nature of the internal displacements, symmetry also constrains the corresponding changes in the elastic constants themselves. We have already seen that the values of $`c_{11}`$ and $`c_{44}`$ are both allowed to change as a result of internal displacements but that $`c_{33}`$ and $`c_{66}`$ must both remain unchanged. The bulk modulus $`B_0`$ is also required to be unchanged because it represents the crystal response to hydrostatic pressure, corresponding to a strain $`\mathit{ϵ}`$$`{}_{}{}^{(B)}=\gamma \delta _{ij}`$ which preserves the full symmetry of the unstrained crystal, just as in the case of strains 2 and 5. The expression for the bulk modulus in terms of the elastic constants is $`B_0=\frac{1}{9}(2c_{11}+c_{33}+2c_{12}+4c_{13})`$ while the energy expression corresponding to strain 2 is $`(c_{11}+c_{12}4c_{13}+2c_{33})\gamma ^2`$ (see Table VII). Our symmetry arguments have required that neither of these expressions can change as a result of internal displacements and therefore the changes in $`c_{11}`$, $`c_{12}`$, and $`c_{13}`$ must exactly cancel from these two expressions (we have already shown in conjunction with strain 5 that $`c_{33}`$ cannot change). The only way to achieve both cancellations is if the displacement-induced change in $`c_{13}`$ is identically zero and if the changes in $`c_{11}`$ and $`c_{12}`$ are equal and opposite. Moreover, since $`c_{11}`$ appears as the sole coefficient in the energy expression corresponding to strain 4 and since internal displacements can only lower the energy, we conclude that the value of $`c_{11}`$ must either decrease or remain the same. This conclusion leads to the seeming paradox that if $`c_{11}`$ decreases then symmetry requires that $`c_{12}`$ must increase which appears to contradict the fact that internal displacements must always lower the energy. The resolution of this seeming paradox comes from the fact that it is not possible to construct a strain in which $`c_{12}`$ appears as the sole coefficient in the expression for the strain energy. It always appears in conjunction with $`c_{11}`$ and we have already seen that $`c_{11}+c_{12}`$ is required by symmetry to be unchanged while $`c_{11}c_{12}`$ can either decrease or remain unchanged.

Our results for the six independent and non-zero elastic constants of $`\alpha `$-Pt2Si are given in Table X. We have calculated the elastic constants for the “frozen” configuration \[all atoms held at the positions determined solely from Eq. (3)\] and with the relaxation of the strain-induced forces on the Pt atoms. In keeping with our general symmetry arguments, we find a relaxation-induced softening of $`c_{11}`$ by 4% and of $`c_{44}`$ by 17%. In addition, $`c_{12}`$ increases by 6% while the remaining elastic constants are unchanged to within numerical uncertainties. Our results are also consistent with the symmetry requirement that the changes in $`c_{11}`$ and $`c_{12}`$ be equal and opposite, since $`c_{11}`$ decreases by 14.8$`\pm `$1.5 GPa whereas $`c_{12}`$ increases by 14.6$`\pm `$1.6 GPa. The bulk moduli calculated from the tetragonal elastic constants and from the fit to a Birch-Murnaghan equation of state are almost the same, giving a consistent prediction of $`B_0=235`$ GPa. As required by symmetry, the bulk modulus has the same value in the frozen and relaxed calculations.

The requirement that the crystal be stable against any homogeneous elastic deformation places restrictions on the elastic constants, just as in the cubic case. For tetragonal crystals these mechanical stability restrictions are as follows

$$\begin{array}{cc}\hfill (c_{11}c_{12})>0,(c_{11}+c_{33}2c_{13})& >0,\hfill \\ \hfill c_{11}>0,c_{33}>0,c_{44}>0,c_{66}& >0,\hfill \\ \hfill (2c_{11}+c_{33}+2c_{12}+4c_{13})& >0.\hfill \end{array}$$
(13)
The elastic constants in Table X satisfy all of the conditions in Eq. (13). In particular, $`c_{12}`$ is smaller than $`c_{11}`$ and $`c_{13}`$ is smaller than the average of $`c_{11}`$ and $`c_{33}`$. The stability conditions again lead to restrictions on the magnitude of $`B_0`$. We first rewrite $`B_0`$ as

$$B_0=\frac{1}{9}\left[6c_{11}+3c_{33}2(c_{11}c_{12})2(c_{11}+c_{33}2c_{13})\right].$$
(14)
Using Eq. (14) and the first two inequalities in Eq. (13), we obtain the following result

$$B_0<\frac{1}{3}(2c_{11}+c_{33}),$$
(15)
that the bulk modulus must be smaller than the weighted average of $`c_{11}`$ and $`c_{33}`$. Similarly, by substituting instead for $`c_{11}`$ and $`c_{33}`$ we obtain

$$B_0>\frac{1}{3}(c_{12}+2c_{13}),$$
(16)
that the bulk modulus must be larger than the weighted average of $`c_{12}`$ and $`c_{13}`$.

The stability restrictions do not tell us anything further about the relative magnitudes of the various elastic constants. For example, we find a small value of $`c_{44}`$ in comparison to $`c_{66}`$ which means that the tetragonal unit cell is more easily deformed by a pure shear about the $`𝐚`$\- or $`𝐛`$-axis in comparison to the $`𝐜`$-axis. We also find that overall the elastic constants of $`\alpha `$-Pt2Si are much closer to those of pure Pt than pure Si. In particular $`c_{11}`$ and $`c_{33}`$ are similar in magnitude to $`c_{11}`$ in Pt, but all of these constants are approximately twice the value of $`c_{11}`$ in Si. Similarly $`c_{12}`$ has approximately the same magnitude for both $`\alpha `$-Pt2Si and Pt, although $`c_{13}`$ in the silicide is about 30% smaller. However, $`c_{12}`$ in Si is a factor of four smaller. Conversely, the value of $`c_{44}`$ is similar in magnitude for all three materials, with $`c_{66}`$ in the silicide being a factor of two larger. The bulk modulus in the silicide is about 20% smaller than in Pt but still more than a factor of two larger than in Si. The connection between the magnitudes of the various elastic constants and the chemical bonding has been explored in detail in a separate study.

In addition to the relaxed elastic constants we also obtained the values of the dimensionless parameters $`\zeta _i^{(I)}`$ which determine the magnitudes of the Pt internal displacements themselves,

$$\mathrm{\Delta }u_i^{(I)}=a\zeta _i^{(I)}\gamma ,$$
(17)
where $`a`$ is the lattice constant, $`I=1,4,6`$ corresponds to the strains with symmetry-allowed internal displacements, and $`i`$ is the Cartesian index ($`i=2,3`$ for $`I=6`$ and $`i=3`$ for $`I=1,4`$). In principle there could be contributions to the $`\mathrm{\Delta }u_i^{(I)}`$ which are of higher order in $`\gamma `$, but since we are only considering the second order elastic constants the strain energy is only expanded to second order in $`\gamma `$ \[see Eqs. (5) and (8)\], or equivalently, to second order in the total displacements, $`u_i+\mathrm{\Delta }u_i`$. Thus we need only consider the linear term in Eq. (17) in the present context. The calculated values of the $`\zeta _i^{(I)}`$ parameters are listed in Table XI along with the displacement parameter associated with $`c_{44}`$ in Si. We note that although displacements are allowed along both the $`[010]`$ and $`[001]`$ directions in the case of the $`\alpha `$-Pt2Si strain 6 (corresponding to $`c_{44}`$), the displacements along $`[001]`$ are found to be zero to linear order in $`\gamma `$. As indicated above, we expect the internal displacements for strains 1 and 4 to exhibit a symmetry-required relationship and in keeping with this expectation we find that $`\zeta _3^{(I=1)}`$ is almost exactly three times larger than $`\zeta _3^{(I=4)}`$, the difference likely being due to numerical uncertainty.

### E PtSi

Nine independent strains are necessary to compute the elastic constants of orthorhombic PtSi. We first performed calculations of the elastic constants with the internal structural parameters $`u_{\text{Pt/Si}}`$ and $`v_{\text{Pt/Si}}`$ held “frozen” at their self-consistent equilibrium values. These results are listed in the second column of Table XII. The $`E(\gamma )`$ curves are well-fitted by third-order polynomials in $`\gamma `$, as can be seen from the small standard errors in the calculated $`c_{ij}`$. The value of $`B_0`$ obtained from the elastic constants, $`B_0=\frac{1}{9}(c_{11}+c_{22}+c_{33}+2c_{12}+2c_{13}+2c_{23})`$, agrees reasonably well with the one which was determined from the calculation of the lattice constants. This is not surprising since the lattice constant calculations were also performed with frozen atomic degrees of freedom.

As expected, the equilibrium atomic positions are not independent of the shape and size of the unit cell—similarly to the case of $`c_{44}`$ in Si as well as $`c_{11}`$, $`c_{12}`$, and $`c_{44}`$ in $`\alpha `$-Pt2Si, as discussed above. The relaxed elastic constants for PtSi are listed in the last column of Table XII. For example, $`c_{44}`$ drops from 141.3 GPa to 100.1 GPa when all of the atoms are relaxed. We find that the Si atoms adjust to this shear about the $`𝐚`$-axis by moving mainly along the $`𝐛`$-axis. Most of the other elastic constants decrease by 10–20%, except $`c_{23}`$ which increases by 8% and $`c_{12}`$ which remains approximately unchanged. In analogy with the case of $`c_{12}`$ for tetragonal $`\alpha `$-Pt2Si, we note that for an arbitrary strain $`c_{12}`$, $`c_{13}`$, and $`c_{23}`$ in orthorhombic PtSi never appear isolated but always occur in combination with other elastic constants in the expression for the second-order change in the total energy \[Eq. (8)\]. These particular elastic constants are therefore not required to decrease when relaxation is included, even when the energy is lowered. Conversely, the remaining six elastic constants *are* required to decrease when relaxation lowers the energy because strains can be constructed for which each appears as the isolated coefficient of the only contribution to the second-order change in the energy. In the case of PtSi, the additional relaxation of the internal degrees of freedom leads to a significant softening of the elastic constants which must also be taken into account in determining the bulk modulus. Therefore, we predict the bulk modulus of PtSi to be 198 GPa, which is 6% lower than the value of 210 GPa determined in our frozen-configuration total-energy minimization. Although we have calculated the changes in the elastic constants when the internal atomic degrees of freedom are allowed to relax, we have not explicitly extracted the corresponding internal displacement parameters as we did for pure Si and $`\alpha `$-Pt2Si.

Mechanical stability leads to restrictions on the elastic constants, which for orthorhombic crystals are as follows

$$\begin{array}{cc}\hfill (c_{11}+c_{22}2c_{12})>0,(c_{11}+c_{33}2c_{13})& >0,\hfill \\ \hfill (c_{22}+c_{33}2c_{23})& >0,\hfill \\ \hfill c_{11}>0,c_{22}>0,c_{33}& >0,\hfill \\ \hfill c_{44}>0,c_{55}>0,c_{66}& >0,\hfill \\ \hfill (c_{11}+c_{22}+c_{33}+2c_{12}+2c_{13}+2c_{23})& >0.\hfill \end{array}$$
(18)
The elastic constants in Table XII satisfy all of these conditions and in particular, $`c_{12}`$ is smaller than the average of $`c_{11}`$ and $`c_{22}`$, $`c_{13}`$ is smaller than the average of $`c_{11}`$ and $`c_{33}`$, and $`c_{23}`$ is smaller than the average of $`c_{22}`$ and $`c_{33}`$. As in the case of $`\alpha `$-Pt2Si, we can obtain restrictions on the magnitude of $`B_0`$,

$$\frac{1}{3}(c_{12}+c_{13}+c_{23})<B_0<\frac{1}{3}(c_{11}+c_{22}+c_{33}),$$
(19)
that the bulk modulus must be smaller than the average of $`c_{11}`$, $`c_{22}`$, and $`c_{33}`$ but larger than the average of $`c_{12}`$, $`c_{13}`$, and $`c_{23}`$.

We again find that overall the elastic constants of PtSi are much closer to those of pure Pt and $`\alpha `$-Pt2Si as compared to pure Si. In detail, we find that $`c_{11}`$, $`c_{22}`$, and $`c_{33}`$ are approximately 10% smaller on average in PtSi than in $`\alpha `$-Pt2Si, and that $`B_0`$ is 16% smaller. In addition, $`c_{12}`$, $`c_{13}`$, and $`c_{23}`$ for PtSi are close in magnitude to $`c_{13}`$ for $`\alpha `$-Pt2Si, which we saw was about 30% smaller than $`c_{12}`$ in both pure Pt and $`\alpha `$-Pt2Si. Finally, $`c_{44}`$, $`c_{55}`$, and $`c_{66}`$ for PtSi are similar to the values of $`c_{44}`$ in all three of the other materials, but still approximately a factor of two smaller than $`c_{66}`$ in $`\alpha `$-Pt2Si.

### F Trends in the elastic constants

The trends of the elastic constants as a function of the atomic percent Pt in all four materials are plotted in Fig. 2. Each of the curves corresponds to an average of a different class of elastic constants, while the symbols show the values of the individual elastic constants themselves. As we saw in Eqs. (15), (16), and (19), mechanical stability requires that $`B_0`$ be larger than the average of $`c_{11}`$, $`c_{22}`$, and $`c_{33}`$ but smaller than the average of $`c_{12}`$, $`c_{13}`$, and $`c_{23}`$ (note that in the case of $`\alpha `$-Pt2Si the appropriate averages are $`\frac{1}{3}(2c_{11}+c_{33})`$ and $`\frac{1}{3}(c_{12}+2c_{13})`$ because $`c_{11}=c_{22}`$ and $`c_{13}=c_{23}`$ for tetragonal crystals). This stability requirement is reflected in the top three curves in Fig. 2. We also see that these three curves each increase monotonically from Si to Pt and we note that all three classes of elastic constants represented by these curves correspond to strains in which the volume is not fixed. Conversely, the two lower curves labeled $`(c_{11}c_{12})/2`$ and $`c_{44}`$ correspond to the two classes of elastic constants in which the strains are strictly volume-conserving \[in the case of PtSi the lowest solid-line curve and large open circles correspond to elastic constant combinations $`\frac{1}{4}(c_{11}+c_{22}2c_{12})`$, $`\frac{1}{4}(c_{11}+c_{33}2c_{13})`$, and $`\frac{1}{4}(c_{22}+c_{33}2c_{23})`$\]. We see that in this case the two sets of averages are approximately constant as a function of atomic percent Pt. The significance of this difference in the trends of volume-conserving versus non-volume-conserving elastic constants is connected to the nature of the chemical bonding in these materials and has been addressed in a separate study.

## IV Electronic structure

The self-consistent calculations for the spin-orbit-split energy bands of $`\alpha `$-Pt2Si and PtSi were performed using the wien97 implementation of the linear augmented plane wave (LAPW) method. The local density approximation was used with the exchange-correlation potential of Perdew and Wang. The effects of the spin-orbit interaction were included in a second-order variational procedure. In the self-consistency cycles approximately 120 irreducible $`𝐤`$-points (1000 $`𝐤`$-points in the full BZ) were used in the modified tetrahedron method of Blöchl. The energy cutoff used for the plane-wave expansion was $`k_{\text{max}}=4.16`$ a.u. resulting in a well converged basis set of about 105 basis functions per atom. The experimental values of the lattice constants and internal structural parameters from Tables II and III were used in all cases. For the purpose of calculating the density of states (DOS) we again used the tetrahedron method but with unshifted $`𝐤`$-point meshes which included the $`\mathrm{\Gamma }`$ point. In the case of fcc Pt, cubic-diamond-phase Si, and $`\alpha `$-Pt2Si we used a 32$`\times `$32$`\times `$32 mesh corresponding to 897 irreducible $`𝐤`$-points for the two cubic materials and 2393 for the silicide. For PtSi we used a 16$`\times `$24$`\times `$16 mesh, yielding 1053 irreducible $`𝐤`$-points points.

The total DOS for all four materials is shown on the same scale in Fig. 3. Although both silicides are metals with a non-zero DOS at the Fermi level, they are found to be poor metals since the DOS is much smaller than in the case of pure Pt which is a good metal. In pure Pt the Fermi level lies near the top but still within the large DOS features of the $`d`$band but in both silicides the Fermi level lies above these large peaks. In addition, both silicides exhibit a peak in the DOS at around $``$10 eV which arises from the Si $`s`$-orbitals. We note that the basic features of the electronic structure, as reflected in the total DOS, do not appear to differ very much between the two silicides. The origin of the various features in the PtSi DOS has been discussed in detail by Franco *et al.*

We have also calculated the spin-orbit-split energy bands near the Fermi level for the two silicides, as shown in Fig. 4. In both cases we see that there are a sizeable number of small-energy splittings between different bands throughout the full BZ. These small splittings are of direct interest with regard to low-energy inter-band transitions which contribute to the optical absorption. In a typical good metal such as Pt, the optical absorption at low energies is dominated by the free-electron-like Drude contribution. However, we saw from Fig. 3 that in the case of the silicides they have a low DOS at the Fermi level and consequently are poor metals. In this circumstance the Drude contribution will be greatly reduced and therefore the presence of many low-energy splittings in the bands near the Fermi level may result in an inter-band contribution to the optical absorption which is significant even at low energies in the infrared range.

## V Summary

We have carried out an extensive first principles study of two room-temperature stable Pt silicides, tetragonal $`\alpha `$-Pt2Si and orthorhombic PtSi. We have determined the theoretical equilibrium structural parameters and cohesive energies for both silicides, as well as pure fcc Pt and pure cubic-diamond-phase Si. In particular, we have carried out a large number of calculations in order to minimize the total energy with respect to the two lattice constants in tetragonal $`\alpha `$-Pt2Si and the three lattice constants and four internal structural parameters of orthorhombic PtSi. Our calculated structural parameters for all four materials are in good agreement with experimental data, validating the method we have used.

A major portion of our effort here has been directed at the elastic constants in the two silicides. All of the independent, non-zero elastic constants (6 for $`\alpha `$-Pt2Si, 9 for PtSi, and 3 each for the two cubic materials) have been calculated from first principles. The silicide calculations required extensive relaxation of the internal degrees of freedom, especially in the case of the low symmetry structure of orthorhombic PtSi. Comparing the elastic constants obtained with and without relaxation we find that relaxation induces significant changes in the magnitudes of many of the elastic constants. In addition, we have explicitly determined the dimensionless internal displacement parameters for the three strains in $`\alpha `$-Pt2Si for which they are non-zero. We also note that the value of $`c_{44}`$ in pure fcc Pt was found to be extremely sensitive to the number of $`𝐤`$-points, much more so than any of the other elastic constants we calculated. This sensitivity results from the large number of van Hove singularities close to the Fermi level.

We have investigated the trends in the calculated elastic constants, both the trends within a given material as well as between materials. The requirement of mechanical stability places specific restrictions on the relative magnitudes of some of the elastic constants within a given material, including, for example, a restriction on the bulk modulus that $`B_0<\frac{1}{3}(c_{11}+c_{22}+c_{33})`$ and $`B_0>\frac{1}{3}(c_{12}+c_{13}+c_{23})`$. With regard to the trends among the four materials, we find that in the metals the elastic constant expressions which correspond to volume-conserving strains are always smaller than those which correspond to strains which do not conserve volume. This also turns out to be true in Si with the exception of $`c_{12}`$ which is less than $`c_{44}`$. However, the difference in magnitudes between volume-conserving and non-volume-conserving elastic constants is largest on average in Pt and gets smaller in the progression Pt $``$ $`\alpha `$-Pt2Si $``$ PtSi $``$ Si. In general, the volume-conserving elastic constants have similar magnitudes in all four materials while the non-volume-conserving elastic constants follow this same progression. In particular, the bulk modulus is found to be a very nearly linear function of the atomic percentage of Pt. Klepeis *et al.* have studied the close connection between the various trends in the elastic constants and the chemical bonding in the Pt silicides.

The calculated electronic structure demonstrates that the two silicides are poor metals with a low density of states at the Fermi level, and consequently we expect that the Drude component of the optical absorption should be much smaller than in good metals such as pure Pt. In addition, we find a large number of small-energy differences between various bands near the Fermi level in the calculated spin-orbit-split band structure for the two silicides. These two circumstances suggest that it may be important to include the interband contribution to the optical absorption as well, even in the infrared region.

###### Acknowledgements.

This work was performed in part under the auspices of the U. S. Department of Energy, Office of Basic Energy Sciences, Division of Materials Science by the University of California Lawrence Livermore National Laboratory under contract No. W–7405–Eng–48. Partial support was also provided by Deutsche Forschungsgemeinschaft, SFB 292 “Multicomponent Layered Systems.”


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# The Radio Structure of the Supernova Remnant G315.4-2.3 (MSH 14-63)

## 1 Introduction

The object G315.4$``$2.3 was first cataloged as the radio source MSH 14$``$63 by Mills et al. (1961). It was soon recognized as a supernova remnant (SNR) because of its large angular size — about 45 arcmin in diameter — shell structure, radio polarization, and non-thermal radio spectrum (Hill, 1967). The bright nebula RCW 86 (Rodgers et al. 1959) lies in the southwestern corner of the remnant and shows strong \[S II\] emission, characteristic of shock-excited radiative filaments (Westerlund & Mathewson, 1966; Leibowitz & Danziger, 1983). Of great surprise, however, was the discovery of faint, very thin Balmer-dominated filaments around almost the entire periphery of the SNR (Long & Blair, 1990; Smith, 1997). Such features have been recognized in only a small number of SNRs and they are interpreted as non-radiative ionization of partially neutral hydrogen clouds by passage of the supernova shock, with subsequent recombination to produce the hydrogen emission lines (Chevalier et al., 1980).

There has been considerable discussion as to whether G315.4$``$2.3 might be the remnant of the supernova of AD 185. Arguments in favor include the Balmer-dominated filaments and reasonable positional agreement according to the analysis of historical texts (Clark & Stephenson, 1977); arguments against include the large size — a diameter of about 37 pc if it lies at the apparent dynamical distance of 2.8 kpc (Rosado et al., 1996) and the possibility that the object observed in 185 may not have been a supernova at all (Chin & Huang, 1994; Schaefer, 1995). These arguments were summarized by Smith (1997) who notes that the distance and whether the SN was of type Ia or II (if it was a SN at all), are the crucial points of contention.

Improved radio properties of this SNR such as a search for fine scale features, the detailed magnetic field configuration, and the exact relation between radio, optical and x-ray features can add more information to this discussion. Both the current radio (Whiteoak & Green, 1996) and x-ray (Pisarski et al., 1984; Vink et al., 1997) images show the same general shell seen in H$`\alpha `$ and bright emission from RCW86 but the radio structure of RCW86 does not match well with the different frequency bands. It has also not been possible to establish any detailed correspondence of specific individual features with the limited 45-arcsec resolution of the best radio image available from the MOST (Whiteoak & Green, 1996). We have therefore observed G315.4$``$2.3 with the Australia Telescope Compact Array (Australia Telescope, 1992) with a half-power beamwidth of 8 arcsec at a wavelength of 22 cm to provide higher resolution for both imaging and polarimetry which previously had only 4.4-arcmin resolution (Milne & Dickel, 1974). The equipment and observations will be described in Section 2; the results will be presented in Section 3; the discussion in Section 4 will show that this SNR continues to show several unusual properties; and concluding remarks are in Section 5.

## 2 Equipment and Observations

G315.4$``$2.3 has such a large angular extent that full coverage of the SNR required a 19-point hexagonal mosaic observation with points spaced slightly less that 1/2 the primary beamwidth apart. Five configurations of the ATCA were utilized with a total of 70 independent baselines covering a range of spacings between 31 and 6000 meters. We note that much of the overall emission of the SNR is still missing, however. The observations recover an integrated flux density of approximately 28 Jy, about 70% of the expected flux density at this frequency (interpolated from the data of Caswell et al. 1975; Green 1998). The instrument records the intermediate and fine-scale structure for comparison with the features seen at the other wavelengths but does not show the full brightness of the overall shell.

The many pointing shifts during the mosaicing observations caused high sidelobes with a significant radial spoke pattern. These can be seen around a number of point sources and one small-diameter double source were present in the region of G315.4$``$2.3. In particular, the strong source with a flux density of 280 mJy inside the remnant toward the southwest at $`\alpha =14^\mathrm{h}41^\mathrm{m}44.^\mathrm{s}48`$ and $`\delta =62^{}34^{}47.1^{\prime \prime }`$ (all positions are given for epoch J2000) limited the dynamic range on the image. Phase self-calibration was done on this source for the field centered closest to it and the results were then transferred to the other pointings with limited success. At the position of RCW 86, about 8 arcmin from the point source, we were able to achieve a dynamic range of about 500/1 which left some ripples in the image at a level of about 0.6 mJy beam-1. For the five 12-hour observations of the 19-point mosaic pattern, the theoretical rms noise level per position should have been about 0.03 mJy. The ripples can be seen cosmetically in the image but do not affect the scientific results. At the angular distance of the east rim, residual effects appear to be less than 0.1 mJy beam-1, the approximate rms noise on the final map or about three times the theoretical limit from pure receiver noise. Because the mosaic pattern was large enough to extend well beyond the SNR, the noise is nearly uniform over the whole region shown.

To avoid phase smearing in the outer regions of the beams and also to evaluate the Faraday rotation of the polarized emission by utilizing measurements across the band, the observations were made with a total of 64 channels each 4 MHz wide in two adjacent IF bands. After editing of interference and removal of end channels, a total of 48 channels with a mean frequency of 1389 MHz was used for the final image. For the polarization analysis the data were binned by eight channels into 6 bands with a width of 32 MHz each between 1310 and 1470 MHz. The six individual 32-MHz bands were analyzed separately and all six position angles were used to determine the Faraday rotation measure. The six amplitudes were averaged together to produce the final mean polarized amplitude. For the vector plots shown below, the amplitudes were clipped to discard all values below three times the rms noise level of 0.2 mJy beam-1 but for the fractional polarization determination all polarized intensities down to zero were included. Individual position angle uncertainties were typically $`11^{}`$ although values with uncertainties up to $`20^{}`$ were included in the analysis.

A MOST image at a frequency of 843 MHz and a resolution of 45 arcsec was kindly provided by A. Green for comparison purposes. The equipment and observing parameters for that image are given in the paper by Whiteoak and Green (1996).

## 3 Results

### 3.1 Total intensity

The full mosaiced total intensity image is shown in Figure 1a. The half-power beamwidth is 8 arcsec. As well as showing the SNR, this image illustrates some of the artifacts present in mosaic images with missing short spacings of the antennas. The most striking feature of this supernova remnant is the lack of any fine-scale features. It looks virtually identical to the MOST image, Figure 1b (Whiteoak & Green, 1996), with a resolution of 45 arcsec. This is not an error in the data analysis as point sources show the correct 8-arcsec half-power width (compare Figure 1a with 1b). Even the edge of the SNR is not sharp but very diffuse as illustrated by the representative slices through the shell seen in Figure 2. The same effect is even seen in RCW 86 where the emission appears to come from bright extended patches, not the thin filaments seen in the optical-line images (Smith, 1997).

Among the well-studied remnants, the radio morphology of G315.4$``$2.3 bears the most striking resemblance to Tycho (G120.1+1.4). Both shells consist of a set of arcs with radii often larger than the average radius of the periphery. In both, the arcs do not quite close at one location, leaving a noticable gap, and several of the arcs can be traced into the interior. G315.4$``$2.3 lacks, however, the sharp outer rims which delineate much of Tycho’s silhouette (Dickel et al., 1991).

Also reminiscent of Tycho is that the general outline of the circular shell is similar in both the radio and the optical (Figure 3). For the contour display of the radio emission, we have blanked some of the pixels right around the bright point source at $`14^\mathrm{h}41^\mathrm{m}44.^\mathrm{s}48`$ and $`62^{}34^{}47.1^{\prime \prime }`$ so as not to distract the viewer. The H$`\alpha `$ filaments generally lie just outside the radio shell or just inside it. The latter placement could be caused by projection effects of filaments on the shell in front or back of the plane of the sky. Projection might also possibly explain the very notable lack of radio emission toward the sharp filaments on the west side of the remnant which are bright in H$`\alpha `$ (Fig. 3) and look virtually identical in the x-ray band (Vink et al., 1997). These filaments appear to lie between about .65 and .85 of the radius of the remnant in that direction so that the projection of a thin shell along the line of sight would be less than half what it is at the edge. Such a reduction in brightness would make their detection marginal in the radio.

There is no good correlation of individual radio and optical features at any location in either position, orientation or intensity. We note that the east rim has several spots which are nearly as bright as RCW 86 in the radio but less than 1/50 as bright in H$`\alpha `$. Toward RCW 86 itself, the brightest optical emission wraps around the western and southern sides of the brightest radio patch but lies inside the fainter outer radio feature on the southern edge (Fig. 4a), suggesting almost an inverse correlation. There is, however, a very faint H$`\alpha `$ filament just at the outer edge of the radio emission in that direction. RCW 86 is conclusively shown to be in radiative equilibrium from the \[S II\]/H$`\alpha `$ ratio near 1.0 (from the images by Smith (1997).

In the north, both the radio and hard x-ray emission (Vink et al., 1997) extend well beyond the optical in several spots. The optical filament at $`14^\mathrm{h}43^\mathrm{m}40^\mathrm{s}`$ and $`62^{}08^{}`$ is particularly puzzling. It is bright in \[S II\] as well as H$`\alpha `$ and is presumably shocked material in radiative equilibrium but it appears to be sharply broken at the ends and sits outside a hole of the same length in the main northern shell. A radio slice through the region (Fig. 2b), on the other hand, shows that the radio emission just decreases continuously from the break in the optical shell out to the position of the apparently broken-off outer piece. The radio emission then appears to curve off toward the east and form a bubble which returns to the the brighter main shell at about $`14^\mathrm{h}44^\mathrm{m}30^\mathrm{s}`$ and $`62^{}13^{}`$. Perhaps the expanding material has hit a small hole in the interstellar medium.

In general soft x-rays seem to follow the optical emission in both the radiative and non-radiative filaments but the harder x-rays are different. The hard/soft x-ray ratio is generally high in the regions of significant radio emission but there is certainly not a one-to-one correlation of features. The general configuration was interpreted by Vink et al. (1997) to mean that the hard emission represents a non-thermal power law tail to the x-ray distribution.

### 3.2 Polarized emission

The polarized emission is too faint to be reliably detected in most places but can be measured toward RCW 86 and at a few spots on the eastern rim of the SNR. The mean fractional polarization within the 2 mJy beam-1 total intensity contour toward RCW 86 is 8% with only small variations. The brightest feature on the east limb of G315.4$``$2.3 at $`\alpha =14^\mathrm{h}46^\mathrm{m}30^\mathrm{s}`$ and $`\delta =62^{}33^{}`$, which has about the same total intensity as RCW 86, shows no polarization to less than 3%. It is only in a few regions further to the north that any reliable polarization can be measured. In the most polarized patch at $`14^\mathrm{h}45^\mathrm{m}05^\mathrm{s}`$ and $`62^{}21^{}`$ the polarized fraction reaches about 15%. The regions of highest polarized intensity are indeed the same ones found at 2.7 and 5 GHz with resolutions of $`8.^{}4`$ and $`4.^{}4`$, respectively by Milne & Dickel (1974, 1975). We note that the degree of polarization is low where the emission of RCW 86 is brightest, and also where the x-ray emission is most intense. This is consistent with depolarization caused by differential Faraday rotation in the high density gas present in those regions.

It is only in the brightest polarized regions that the position angles of the electric vectors can be measured with sufficient reliability within the 32-MHz bands to provide an accurate evaluation of the Faraday rotation. Using these data we have determined the Faraday rotation and thence by rotation back to zero wavelength the intrinsic direction of the magnetic field. These results are shown in Figure 5 along with the fractional polarization. In order to make them visible, the magnetic vectors and boxes representing the magnitudes of the Faraday rotation are plotted at only every tenth pixel for a separation of 2 1/2 beamwidths. This means that every vector is completely independent.

The Faraday rotation has a reasonably small range between +20 and +120 rad m-2 with most values near +70 rad m-2. Typical uncertainties are around $`\pm 20`$ rad m-2. This uncertainty can cause a significant error (about 50) when rotated back to the intrinsic value at zero wavelength but the consistency of the adjacent, but independently measured, vectors would suggest that they appear to be better determined than their formal errors would indicate. In the discussion we shall consider the position angles to be as shown.

## 4 Discussion

There are several features of G315.4$``$2.3 which make it very reminiscent of young remnants like Tycho’s SNR and SNR$`0519690`$ in the LMC. We see thin Balmer-dominated filaments outside a rather smooth radio shell with little fine structure. The filaments are still expanding with a rather high velocity of 600 km s-1 as measured by the widths of the broad component of the Balmer lines (Long & Blair, 1990). The shell is reasonably complete and circular, although gaps and irregularities are beginning to appear. The magnetic field is radially oriented and the radio spectral index of $`0.61\pm 0.01`$ (Reynolds & Ellison, 1992) is somewhat steeper than the average for SNRs. A steeper spectrum is characteristic of young shell SNRs (Dickel, 1991).

The presence of forbidden-line emission, primarily in the nebulosity RCW 86, may seem to run counter to the “youthful” features just mentioned. However RCW 86 is somewhat reminiscent of the forbidden-line “fan” seen in the young SNR Kepler (SN 1604; van den Bergh et al. 1973). Even their shapes are similar, and practically the same spectral lines of \[S II\], \[O II\], \[O III\], \[N II\], etc., are seen in both (Leibowitz & Danziger, 1983). Such features are also associated with substantial shock-heated dust, as shown by strong infrared emission (Greidanus & Strom, 1990; Braun, 1987). The proper motions of their filaments are low, $`<`$ 0.02 arcsec yr-1 or $`<`$ 260 km s-1 for RCW 86 at the farther distance of 2.8 kpc (van den Bergh & Kamper, 1977; Kamper et al., 1995); this low a velocity has usually been interpreted in terms of swept-up circumstellar material. The one striking difference is the enhanced x-ray emission around RCW 86.

The nonradiative Balmer line emission, with both narrow and broad spectral components, is a common feature of young SNRs (Smith et al., 1991), though it can also be found in much older objects like the Cygnus Loop (Raymond et al., 1983) where, however, radiative forbidden line emission dominates. From the spectral properties of the Balmer components, it is possible to derive a shock velocity, though this is somewhat dependent upon the degree of equilibration (Chevalier et al., 1980). We note that the width of the broad component in the generally accepted historical shell remnants (Tycho, Kepler and SN1006) ranges from 1500 to 2300 km s-1 (Chevalier et al., 1980; Smith et al., 1991), while in the Cygnus Loop a value of about 130 km s-1 is found (Hester et al., 1994; Raymond et al., 1983). For G315.4$``$2.3, a full-width half-maximum of 660 km s-1 is observed (Long & Blair, 1990). Since the three historical remnants range in age from 400 — 1000 yr, while the Cygnus Loop is usually reckoned to be $`10^4`$ years old (Blair et al., 1999), the intermediate velocity width in G315.4$``$2.3 suggests an intermediate age of several thousand years. On the low side this could still be consistent with a supernova as recently as 1800 years ago.

A number of the age indicators mentioned above represent an evolutionary rather than physical age. Arguments for a young physical age center on the fact that there may have been a supernova in about the correct location in AD185 (Clark and Stephenson 1977; but see Schaefer 1995) and a relatively close distance of about 1 kpc based on extinction measurements (Strom, 1994). The latter allows the remnant to have a radius of about 6.5 pc so it can have expanded at a reasonable rate for 1800 years. Alternatively, using optical spectroscopy of RCW 86 itself, Rosado et al. (1996) found a mean radial velocity of $`33.2`$ km s-1 which corresponds to a distance of 2.8 kpc for the Brand & Blitz (1993) model of galactic rotation. At this distance G315.4$``$2.3 has a radius of about 18 pc. Expansion to this size in 1800 years implies a mean velocity of $`\mathrm{10\hspace{0.17em}000}\mathrm{km}\mathrm{s}^1`$. Such a speed could be possible if the remnant was expanding inside an empty cavity and is just now encountering the inner walls. There is a small amount of shock-heated dust in the shell near RCW86, $`<10^3\mathrm{M}_{}`$ (Greidanus & Strom, 1990), and a ridge of infrared emission along the eastern edge of the SNR (Arendt, 1989; Greidanus & Strom, 1990) which could be from dust in a cavity wall. The outer walls could still be neutral to give rise to the Balmer-dominated filaments. Although the size of the bubble would be too large to have been produced by the wind of a single progenitor star, Westerlund (1969) has identified an association of O stars surrounding the position of G315.4$``$2.3 at a distance of about 2.4 kpc. The supernova could have occurred in a bubble formed by more than one contributor.

An argument in favor of the larger, kinematic distance comes from mass estimates. For an expanding type Ia remnant to have slowed down to 600 km s-1 (Long & Blair, 1990) from the canonical 10,000 km s-1 it must have swept up about 200 times the ejected mass. Even if it was a type II supernova with greater ejected mass and slower initial velocity, the total mass in the SNR must be on the order of 100 $`\mathrm{M}_{}`$.

The mass can be determined from the mean density and volume of the SNR. A number of workers using different techniques from different wavelength data but a common distance of 1 kpc have arrived at similar estimates for the density of the material in G315.4$``$2.3. From an ASCA pointing covering about 1/5 of the remnant on the northeast side, Vink et al. (1997) found a mean initial density of about 0.2 cm-3, and $`110`$ cm-3 toward RCW86 in the southwest. Claas et al. (1989) found 0.11 cm-3 on the northeast side and 1.1 cm-3 toward the southwest from their EXOSAT data. Greidanus & Strom (1990) used IRAS infrared data to get a density of 0.6 cm-3 weighted toward the region around RCW 86. Smith (1997) has found 0.9 cm-3 toward the Balmer filaments inside the western edge just north of RCW 86. These densities are all relatively low and support the idea of a bubble environment and interaction with a higher density clump on the southwest. The difference between northeast and southwest is also consistent with a density ratio of $`4`$ found from theoretical modeling of G315.4$``$2.3 by Petruk (1999).

For convenience, we shall assume that 4/5 of the remnant has a mean density of 0.2 cm-3 and 1/5 has 1 cm-3. At 1 kpc the mean radius is 6.5 pc and the total volume is $`3.4\times 10^{58}`$ cm3. The total mass is then 6.4 $`\mathrm{M}_{}`$, well below the necessary amount to slow the expansion to its present speed. If the SNR is at 2.8 kpc, however, the densities, which were determined from the emission measures, decrease by only the square root of the distance whereas the volume increases as the cube of the distance. The resultant mass of 84 $`\mathrm{M}_{}`$ is certainly within a factor of two of what is required. Although this argument does place the SNR near 2.8 kpc, it does not distinguish between a massive progenitor or a low-mass one which just happened to occur in the vicinity of the association.

At the position of RCW 86, the expansion appears to have encountered a dense clump of material with sufficiently high density for radiative equilibrium in the filaments which show a ratio of the bright sulfur doublet at 671.7 nm and 673.1 nm to H$`\alpha `$ of about 1.0 (Smith, 1997). Radiative filaments generally show a nearly perfect one-to-one correspondence between images at radio and optical wavelengths, e.g. IC443 (Mufson et al., 1986), but in RCW 86 we see that the bulk of the radio emission has no filamentary structure and lies inside the optical filaments. The smaller and somewhat fainter radio clump on the outside of RCW 86 toward the south is apparently featureless (Fig. 3), but looking at the very lowest levels, one sees that a plateau of faint optical nebulosity actually matches the radio extension quite well (Fig. 4a). The x-ray emission appears strongest between the optical filaments (Fig. 4b) which could be explained by just-shocked hot gas which has not yet cooled to radiative equilibrium. There is possibly some hardening in the x-ray emission where the radio emission is brighter (Vink et al., 1997). The shock may not yet have penetrated all of the dense cloud and on the inner side, bright radio and x-ray emission may be enhanced by a reverse shock going back into the ejecta or previously swept-up material. The interaction should not extend to outside the dense feature, however, and we have no explanation for the peculiar outer radio clump.

The polarization structure observed on this fine scale is similar to that found by Dickel & Milne (1976) with a resolution of 8.4 arcmin. The most highly polarized regions seen with that resolution are also the brightest in the current study and there is no particular correlation of polarized intensity and total intensity. Because of the greater brightness sensitivity afforded by the lower angular resolution observations, Dickel and Milne were able to measure the polarization over the entire SNR and find a nearly radial pattern all around the shell. Where measured with the higher resolution on the eastern rim the new data confirm that pattern of a radially oriented magnetic field with regard to the center of the SNR. Toward RCW 86, it starts in a radial direction but as it approaches the brightest optical part of the nebula, the field appears to curve off as if it may be wrapping around the densest part of the cloud. This appears to be an example of how irregularities in the interstellar medium can affect the magnetic fields.

A mean Faraday rotation of $`+60`$ rad m-2 is found over most of the remnant. The one significant discrepancy in rotation measure between the current study and that of Dickel & Milne (1976) is just on the eastern side of RCW86 where they found a value of about $`150`$ rad m-2. Perhaps in this complex area, convolution over different scale sizes can create a different rotation. Looking at other polarized background sources, we find that the $`RM`$ for two near the southwest corner: the brightest source which is seen through the remnant has $`RM=+182`$ rad m-2, while another one (an extended double) about 12 arcmin to the west of RCW 86 shows values in the range +25 to +55 rad m-2. These values are consistent with the positive values found for the SNR emission. In their compendium of rotation measures, Simard-Normandin et al. (1981) list nearby sources with both positive and negative values, although the tendancy appears to be negative. This agrees with nearby (within $`10^{}`$) pulsars, three of which have have negative values with a mean of, $`RM=12`$ rad m-2, while one (PSR J$`142855`$) has $`RM=+4`$ rad m-2. On the basis of such measurements, Rand and Lyne (1994) have modelled the interstellar magnetic field, and conclude that in the general direction of G315.4$``$2.3 the field points away from the solar system (producing negative $`RM`$ values). The presence of a galactic object with $`RM>0`$ runs counter to their conclusion, suggesting that in the direction of $`l=315^{}`$ the field must have a more complex structure.

## 5 Conclusions

Although G315.4$``$2.3 has elements indicative of both youth and age, all of its major characteristics (nearly circular limb-brightened outer shell, radially-directed magnetic field, spectral index, thin Balmer-dominated filaments, no detailed correlation between radio and optical emission) are most frequently seen in young shell SNRs. The radio morphology is most similar to that of 3C 10 (Tycho), except for the sharp, narrow outer rims which delineate most of the younger remnant’s periphery (Dickel et al., 1991); there is no trace of such a component in MSH 14$``$63. It may be significant, however, that the outer rim is not seen along the eastern edge of 3C 10, where there is evidence of much interaction with the ambient medium. Perhaps this component, which coincides with the x-ray edge (and hence the outer blast wave), is a transient phenomenon which disappears as the blast wave becomes fully adiabatic. We also note that 3C 10 is unique in showing this distinct outer rim.

RCW 86, the high-density southwestern corner of MSH 14$``$63, remains the most puzzling feature in the remnant, and is perhaps the key to what is going on. The obvious explanation, that the blast wave has encountered a high-density cloud, is difficult to rhyme with the fact that part of this emission extends beyond the average radius of the nearly circular shell. An encounter with a dense cloud should lead to a concave dent in the shell, not to a convex blister. A completely different possibility is that RCW 86 is where a compact clump of the exploded star is strongly interacting with the ISM. The boomerang appearance of the x-ray emission here (Fig. 4) strikingly resembles an outward-moving Mach cone, and similar features have been identified in the Vela SNR (Aschenbach et al., 1995; Strom et al., 1995). Such an encounter with a dense region would be by chance.

We thank Jacco Vink for help with the x-ray data, R. Chris Smith for providing the optical data, Anne Green for help with the MOST data, and all three for valuable discussions. The thoughtful reading of the manuscript by the referee, Dave Green, is greatly appreciated. Tom Brink assisted with some of the early data analysis. JRD gratefully acknowledges a Visitor’s Fellowship from the Netherlands Foundation for Scientific Research (NWO) during his very enjoyable stay at ASTRON.