text:
# Weight-monodromy conjecture for certain threefolds in mixed characteristic

## 1. Introduction

Let $`K`$ be a complete discrete valuation field with residue field $`F`$, $`𝒪_K`$ the ring of integers of $`K`$, and $`l`$ a prime number different from the characteristic of $`F`$. Let $`X`$ be a proper smooth variety over $`K`$ and $`V=H^w(X_{\overline{K}},_l)`$ the $`l`$-adic étale cohomology group of $`X_{\overline{K}}=X_K\overline{K}`$ on which the absolute Galois group $`\text{Gal}(\overline{K}/K)`$ acts. Let $`M`$ be the monodromy filtration on $`V`$, and $`W`$ the weight filtration on $`V`$. $`M`$ is defined by the action of the inertia group $`I_K`$. If $`F`$ is finite, $`W`$ is defined by Frobenius eigenvalues. If $`X`$ has a proper strictly semistable model over $`𝒪_K`$, $`W`$ can also be defined by the weight spectral sequence of Rapoport-Zink (for details, see §2, §3).

The weight-monodromy conjecture claims the coincidence of these two filtrations up to shift (\[De1\], \[De3\], \[Il\], \[RZ\]). Sometimes, the weight-monodromy conjecture is also called Deligne’s conjecture on the purity of monodromy filtration in the literature.

###### Conjecture 1.1 (Weight-monodromy conjecture).

$`M_iV=W_{w+i}V`$ for all $`i`$.

In this paper, we prove Conjecture 1.1 for certain threefolds. The main theorem of this paper is as follows.

###### Theorem 1.2.

Let $`X`$ be a proper smooth variety of dimension 3 over $`K`$ which has a proper strictly semistable model $`𝔛`$ over $`𝒪_K`$. Let $`X_1,\mathrm{},X_m`$ be the irreducible components of the special fiber of $`𝔛`$. Assume that the following conditions are satisfied.

1. $`𝔛`$ is projective over $`𝒪_K`$.
2. For all $`i`$, the Picard number $`\rho ((X_i)_{\overline{F}})`$ is equal to the second $`l`$-adic Betti number $`dim__lH^2((X_i)_{\overline{F}},_l)`$, where $`(X_i)_{\overline{F}}=X_i_F\overline{F}`$.

Then, Conjecture 1.1 holds for $`X`$.

Similarly, in Theorem 5.1, we also prove a $`p`$-adic analogue by using the weight spectral sequence of Mokrane for $`p`$-adic cohomology (for details, see §5).

For a proper smooth variety $`Y`$ over $`\overline{F}`$, let $`\text{Pic}(Y)`$ be the Picard group of $`Y`$, and $`\text{Pic}^\tau (Y)`$ (resp. $`\text{Pic}^0(Y)`$) the subgroup of $`\text{Pic}(Y)`$ generated by divisors which are numerically equivalent to 0 (resp. algebraically equivalent to 0). The quotient $`NS(Y):=\text{Pic}(Y)/\text{Pic}^0(Y)`$ is called the Néron-Severi group of $`Y`$. It is known that $`NS(Y)`$ is a finitely generated abelian group, $`\text{Pic}^\tau (Y)/\text{Pic}^0(Y)`$ is a finite abelian group, and $`\text{Pic}^0(Y)`$ has a structure of an abelian variety called the Picard variety of $`Y`$ (\[Fu\], 19.3.1, \[FGA\], C-07 – C-11). $`\rho (Y):=\text{rank}_{}NS(Y)`$ is called the Picard number of $`Y`$. Since algebraically equivalent cycles define the same cohomology class, we have the cycle map $`NS(Y)H^2(Y,_l(1))`$. If $`x_1,\mathrm{},x_rNS(Y)_{}`$ are linearly independent over $``$, the images of $`x_1,\mathrm{},x_r`$ by the cycle map is linearly independent over $`_l`$ by an argument using Poincaré duality (see also an argument in \[Kl\], Lemma 5-2). Hence, the map $`NS(Y)_{}_lH^2(Y,_l(1))`$ is injective. Therefore, the second condition of Theorem 1.2 is equivalent to say that the cycle map

$$\begin{array}{ccc}NS((X_i)_{\overline{F}})_{}_l& \stackrel{}{}& H^2((X_i)_{\overline{F}},_l(1)),\end{array}$$

is an isomorphism for all $`i`$.

Conjecture 1.1 was known to hold if $`X/K`$ satisfies at least one of the following conditions.

1. $`X`$ has a proper smooth model $`𝔛`$ over $`𝒪_K`$. In this case, Conjecture 1.1 follows from the Weil conjecture for the special fiber $`𝔛_{𝒪_K}F`$ (\[De2\],\[De3\]).
2. $`X`$ is a curve or an abelian variety. In this case, Grothendieck proved Conjecture 1.1 by the Picard-Lefschetz theorem and the theory of Néron models (\[SGA7-I\], IX, for an arithmetic proof by Deligne, see also \[SGA7-I\], I, 6, Appendice).
3. $`X`$ is of dimension $`2`$. If $`X`$ has a proper strictly semistable model $`𝔛`$ over $`𝒪_K`$, then Conjecture 1.1 was proved by Rapoport-Zink by using the weight-spectral sequence (§3, \[RZ\]). For general $`X`$, we may use de Jong’s alteration (\[dJ\]).
4. $`K`$ is of characteristic $`p>0`$. If $`X/K`$ comes from a family of varieties over a curve $`f:𝔛C`$ over a finite field by localization, Conjecture 1.1 was proved by Deligne in \[De3\] in his proof of the Weil conjecture. We can reduce the general case to Deligne’s case by a specialization argument (\[Te\], \[It1\]).
5. $`K`$ and $`F`$ are of characteristic $`0`$. In this case, Conjecture 1.1 follows from a Hodge analogue over $``$ by Lefschetz principle (Remark 3.4, \[St\], \[SaM1\], see also \[SaZ\], \[GNA\], \[SaM2\]). In \[It1\], another proof was given by modulo $`p`$ reduction.

Our proof of Theorem 1.2 is based on a careful analysis of the weight spectral sequence of Rapoport-Zink (\[RZ\]). It is inspired by the proof of a Hodge analogue over $``$ by Steenbrink, M. Saito. Instead of Hodge theory, we use the Hodge index theorem for surfaces which was proved in any characteristic by Segre and, independently, by Grothendieck (see \[Kl\], 5, \[Gr\], \[Fu\], Example 15.2.4).

Note that, in dimension $`3`$ and in mixed characteristic, Conjecture 1.1 is still open in general. In the followings, we give a way to construct nontrivial examples for which the conditions of Theorem 1.2 are satisfied by using the theory of $`p`$-adic uniformization by Mumford, Mustafin, Kurihara (for details about $`p`$-adic uniformization, see \[Mus\], \[Ku\]).

###### Example 1.3.

Let $`p`$ be a prime number, $`d3`$ an integer, $`K`$ a finite extension of the $`p`$-adic field $`_p`$ with residue field $`𝔽_q`$, $`\widehat{\mathrm{\Omega }}_K^d`$ the Drinfeld upper half space of dimension $`d`$ over $`K`$. For a sufficiently small cocompact torsion free discrete subgroup $`\mathrm{\Gamma }\text{PGL}_{d+1}(K)`$, it is known that the quotient $`\mathrm{\Gamma }\backslash \widehat{\mathrm{\Omega }}_K^d`$ can be algebraized to a projective smooth variety $`X_\mathrm{\Gamma }`$ over $`K`$. Moreover, $`X_\mathrm{\Gamma }`$ has a projective strictly semistable model $`𝔛_\mathrm{\Gamma }`$ over $`𝒪_K`$ such that all irreducible components of the special fiber are isomorphic to the blow-up of $`_{𝔽_q}^d`$ along $`𝔽_q`$-rational linear subvarieties. Therefore, if $`d=3`$, $`X_\mathrm{\Gamma }`$ itself satisfies the conditions of Theorem 1.2. More generally, by the hard Lefschetz theorem, the conditions of Theorem 1.2 are satisfied for the generic fiber of $`𝔛_\mathrm{\Gamma }H_1\mathrm{}H_{d3}`$, where $`𝔛_\mathrm{\Gamma }H_1\mathrm{}H_{d3}`$ denotes the scheme obtained by taking general hyperplane sections $`(d3)`$-times for a projective embedding $`𝔛_\mathrm{\Gamma }_{𝒪_K}^N`$.

###### Remark 1.4.

Recently, the author proved Conjecture 1.1 for $`X_\mathrm{\Gamma }`$ for all $`d`$ (\[It2\]). The crucial point in \[It2\] is to prove Grothendieck’s Hodge standard conjecture for varieties appearing in the special fiber of $`𝔛_\mathrm{\Gamma }`$.

Acknowledgments. The author is grateful to Takeshi Saito and Kazuya Kato for their advice and support. He would like to thank Laurent Clozel, Luc Illusie, Minhyong Kim, Barry Mazur, Michael Rapoport, Richard Taylor, Teruyoshi Yoshida for their interests in this work and encouragement, Yoichi Mieda for reading manuscripts carefully and pointing out errors in an earlier version, and the referee for invaluable comments and suggestions to make this paper much more readable. A part of this work was done during the author’s stay at Université de Paris-Sud in June 2001 and Korea Institute for Advanced Study in November 2001. He would like to thank them for their cordial hospitality. The author was supported by the Japan Society for the Promotion of Science Research Fellowships for Young Scientists.

## 2. Monodromy filtration and weight filtration

Let notation be as in §1. In this section, we recall the definition of the monodromy filtration $`M`$ on $`V`$ and the weight filtration $`W`$ on $`V`$.

### 2.1. Monodromy filtration

Let $`I_K`$ be the inertia group of $`K`$, which is the subgroup of $`\text{Gal}(\overline{K}/K)`$ consisting of elements acting trivially on $`\overline{F}`$. Then there is an exact sequence

$$\begin{array}{ccccccccc}1& & I_K& & \text{Gal}(\overline{K}/K)& & \text{Gal}(\overline{F}/F)& & 1.\end{array}$$

$`\text{Gal}(\overline{F}/F)`$ acts on $`I_K`$ by conjugation ($`\tau :\sigma \tau \sigma \tau ^1,\tau \text{Gal}(\overline{F}/F),\sigma I_K`$). The pro-$`l`$-part of $`I_K`$ is isomorphic to $`_l(1)`$ as a $`\text{Gal}(\overline{F}/F)`$-module by

$$t_l:I_K\sigma \left(\frac{\sigma (\pi ^{1/l^n})}{\pi ^{1/l^n}}\right)_n\underset{}{\mathrm{lim}}\mu _{l^n}=_l(1),$$

where $`\pi `$ is a uniformizer of $`K`$, and $`\mu _{l^n}`$ is the group of $`l^n`$-th roots of unity. It is known that $`t_l`$ is independent of a choice of $`\pi `$ and its $`l^n`$-th root $`\pi ^{1/l^n}`$ (\[Se\]).

By Grothendieck’s monodromy theorem (\[ST\], Appendix, see also \[SGA7-I\], I, Variante 1.3), there exist $`N,M1`$ such that $`(\rho (\sigma )^N1)^M=0`$ for all $`\sigma I_K`$. Therefore, by replacing $`K`$ by a finite extension of it, we may suppose that $`I_K`$ acts on $`V`$ through $`t_l:I_K_l(1)`$ and this action is unipotent. Then there is a unique nilpotent map $`N:V(1)V`$ of $`\text{Gal}(\overline{K}/K)`$-representations such that

$$\rho (\sigma )=\mathrm{exp}(t_l(\sigma )N)\text{for all}\sigma I_K.$$

Here $`N`$ is a nilpotent map means that there is $`r1`$ such that $`N^r:V(r)V`$ is zero, where $`V(r)`$ denotes the $`r`$-th Tate twist of $`V`$. $`N`$ is called the monodromy operator on $`V`$.

###### Definition 2.1.

(\[De3\], I, 1.7.2) There exists a unique filtration $`M`$ on $`V`$ called the monodromy filtration characterized by the following properties.

1. $`M`$ is an increasing filtration $`\mathrm{}M_{i1}VM_iVM_{i+1}V\mathrm{}`$ of $`\text{Gal}(\overline{K}/K)`$-representations such that $`M_iV=0`$ for sufficiently small $`i`$ and $`M_iV=V`$ for sufficiently large $`i`$.
2. $`N(M_iV(1))M_{i2}V`$ for all $`i`$.
3. By the second condition, we can define $`N:\text{Gr}_i^MV(1)\text{Gr}_{i2}^MV`$, where $`\text{Gr}_i^MV=M_iV/M_{i1}V`$. Then, for each $`r0`$, $`N^r:\text{Gr}_r^MV(r)\text{Gr}_r^MV`$ is an isomorphism.

In the above definition, we have replaced $`K`$ by a finite extension of it. We can easily see that $`M`$ is stable under the action of $`\text{Gal}(\overline{K}/K)`$ for the original $`K`$. Therefore, we can define the monodromy filtration $`M`$ as a filtration of $`\text{Gal}(\overline{K}/K)`$-representations without replacing $`K`$ by a finite extension of it.

### 2.2. Weight filtration

Here we give two definitions of the weight filtration $`W`$ on $`V`$. One definition makes sense if $`F`$ is a finite field (Definition 2.2). The other one makes sense if $`X`$ has a proper strictly semistable model over $`𝒪_K`$ (Definition 2.3). Note that if both definitions make sense, they define the same filtration (Remark 2.4, Remark 3.2, 2).

Firstly, assume that $`F`$ is a finite field $`𝔽_q`$ with $`q`$ elements. Let $`\text{Fr}_q\text{Gal}(\overline{𝔽}_q/𝔽_q)`$ be the geometric Frobenius element. Namely, $`\text{Fr}_q`$ is the inverse of the $`q`$-th power map ($`\overline{𝔽}_qxx^q\overline{𝔽}_q`$).

###### Definition 2.2.

(\[De1\], \[De3\], I, 1.7.5) There exists a unique filtration $`W`$ called the weight filtration on $`V`$ characterized by the following properties (for existence, see Remark 3.2, 2).

1. $`W`$ is an increasing filtration $`\mathrm{}W_{i1}VW_iVW_{i+1}V\mathrm{}`$ of $`\text{Gal}(\overline{K}/K)`$-representations such that $`W_iV=0`$ for sufficiently small $`i`$ and $`W_iV=V`$ for sufficiently large $`i`$.
2. The action of $`I_K`$ on $`\text{Gr}_i^WV`$ factors through a finite quotient.
3. Let $`\stackrel{~}{\text{Fr}}_q`$ be a lift of $`\text{Fr}_q`$ in $`\text{Gal}(\overline{K}/K)`$. Then all of the eigenvalues of the action of $`\stackrel{~}{\text{Fr}}_q`$ on $`\text{Gr}_i^WV=W_iV/W_{i1}V`$ are algebraic integers with the property that the complex absolute values of their complex conjugates are $`q^{i/2}`$. Note that this condition doesn’t depend on a choice of $`\stackrel{~}{\text{Fr}}_q`$ by the second condition.

If $`X`$ has a proper strictly semistable model over $`𝒪_K`$ (Definition 3.1), we define the weight filtration $`W`$ on $`V`$ by using the weight spectral sequence of Rapoport-Zink (for details, see §3).

###### Definition 2.3.

The weight filtration $`W`$ on $`V`$ is a filtration defined by the weight spectral sequence of Rapoport-Zink in §3.

###### Remark 2.4.

By the Weil conjecture, if $`F`$ is a finite field and $`X`$ has a proper strictly semistable model over $`𝒪_K`$, these two definitions give the same filtration on $`V`$ (Remark 3.2, 2).

## 3. Weight spectral sequences

Let notation be as in §1. Let $`X`$ be a proper smooth variety over $`K`$ of dimension $`n`$.

###### Definition 3.1.

A regular scheme $`𝔛`$ which is proper and flat over $`𝒪_K`$ is called a proper strictly semistable model of $`X`$ over $`𝒪_K`$ if the generic fiber $`𝔛_K:=𝔛_{𝒪_K}K`$ is isomorphic to $`X`$ and the special fiber $`𝔛_F:=𝔛_{𝒪_K}F`$ is a divisor of $`𝔛`$ with simple normal crossings.

We recall the weight spectral sequence of Rapoport-Zink (\[RZ\]). Assume that $`X`$ has a proper strictly semistable model $`𝔛`$ over $`𝒪_K`$. Let $`X_1,\mathrm{},X_m`$ be the irreducible components of the special fiber of $`𝔛`$, and

$$X^{(j)}:=\underset{1i_1<\mathrm{}<i_jm}{}X_{i_1}\mathrm{}X_{i_j}.$$

Then $`X^{(j)}`$ is a proper smooth variety of dimension $`nj+1`$ over $`F`$. The weight spectral sequence of Rapoport-Zink is as follows.

| $`E_1^{r,w+r}={\displaystyle \underset{k\mathrm{max}\{0,r\}}{}}H^{wr2k}(X_{\overline{F}}^{(2k+r+1)},_l(rk))`$ |
| --- |
| $`H^w(X_{\overline{K}},_l)`$ |

This spectral sequence is $`\text{Gal}(\overline{K}/K)`$-equivariant. The map $`d_1^{i,j}:E_1^{i,j}E_1^{i+1,j}`$ can be described by restriction morphisms and Gysin morphisms explicitly (see \[RZ\], 2.10 for details). Note that $`I_K`$ acts on $`E_1^{i,j}`$ trivially and $`\text{Gal}(\overline{F}/F)`$ acts on them.

###### Remark 3.2.

We recall some properties of the weight spectral sequence.

1. The action of the monodromy operator $`N`$ on $`H^w(X_{\overline{K}},_l)`$ is induced by a natural map $`N:E_1^{i,j}(1)E_1^{i+2,j2}`$ satisfying

$$\begin{array}{ccc}N^r:E_1^{r,w+r}(r)& \stackrel{}{}& E_1^{r,wr}.\end{array}$$

for all $`r,w`$. We can describe $`N:E_1^{i,j}(1)E_1^{i+2,j2}`$ explicitly (\[RZ\], 2.10).
2. If $`F`$ is a finite field $`𝔽_q`$ with $`q`$ elements, $`H^{wr2k}(X_{\overline{F}}^{(2k+r+1)},_l(rk))`$ has weight $`(wr2k)2(rk)=w+r`$ by the Weil conjecture (\[De2\], \[De3\]). Namely, all of the eigenvalues of the action of $`\text{Fr}_q`$ are algebraic integers with the property that the complex absolute values of their complex conjugates are $`q^{(w+r)/2}`$. Therefore, $`E_1^{i,j}`$ has weight $`j`$, and the filtration on $`H^w(X_{\overline{K}},_l)`$ induced by the weight spectral sequence is the weight filtration $`W`$ in Definition 2.2. Note that this proves the existence of $`W`$ in Definition 2.2 (for general $`X`$, we may use de Jong’s alteration to reduce to the semistable case (\[dJ\])).
3. The weight spectral sequence always degenerates at $`E_2`$. If $`F`$ is a finite field, this is a consequence of the Weil conjecture. Since $`E_1^{i,j}`$ has weight $`j`$ as above, $`d_r^{i,j}:E_r^{i,j}E_r^{i+r,jr+1}`$ is a map between $`\text{Gal}(\overline{F}/F)`$-representations with different weights for $`r2`$. Hence it must be zero. For general $`F`$, Nakayama proved the $`E_2`$-degeneracy by reducing to the above case by log geometry (\[Na\], for the equal characteristic case, see also \[It1\]).

Therefore, if $`X`$ has a proper strictly semistable model over $`𝒪_K`$, the weight-monodromy conjecture (Conjecture 1.1) is equivalent to the following conjecture on the weight spectral sequence.

###### Conjecture 3.3 (\[RZ\], \[Il\]).

Let $`X`$ be a proper smooth variety over $`K`$ which has a proper strictly semistable model $`𝔛`$ over $`𝒪_K`$. Let $`E_1^{r,w+r}H^w(X_{\overline{K}},_l)`$ be the weight spectral sequence of Rapoport-Zink. Then $`N^r`$ induces an isomorphism

$$\begin{array}{ccc}N^r:E_2^{r,w+r}(r)& \stackrel{}{}& E_2^{r,wr}\end{array}$$

on $`E_2`$-terms for all $`r,w`$.

###### Remark 3.4.

The weight spectral sequence was originally constructed by Steenbrink over $``$ (\[St\]). In this case, we can formulate a Hodge analogue of Conjecture 3.3. This was proved by Steenbrink, M. Saito, and Deligne (unpublished) by using polarized Hodge structures (\[St\], 5.10, \[SaM1\], 4.2.5, see also \[SaZ\], \[GNA\], \[SaM2\]). If $`F`$ is of characteristic 0, we can prove Conjecture 3.3 by Lefschetz principle. However, in mixed characteristic, we can’t directly follow the argument over $``$ because we don’t have a good analogue of polarized Hodge structures for étale cohomology. Nevertheless, for divisors on algebraic surfaces, we have a good analogue, namely, the Hodge index theorem. This is a crucial observation in the proof of Theorem 1.2 in this paper (see \[SaM2\] for an argument assuming Grothendieck’s standard conjectures).

## 4. Proof of Theorem 1.2

Let notation be as in §1. Let $`X`$ be a proper smooth variety of dimension 3 over $`K`$ which has a proper strictly semistable model $`𝔛`$ over $`𝒪_K`$. Let $`X_1,\mathrm{},X_m`$ be the irreducible components of the special fiber of $`𝔛`$. Let $`E_1^{r,w+r}H^w(X_{\overline{K}},_l)`$ be the weight spectral sequence of Rapoport-Zink as in §3. To prove Theorem 1.2, it is enough to prove the following proposition (see Conjecture 3.3).

###### Proposition 4.1.

Let notation be as above. Assume that the following conditions are satisfied.

1. $`𝔛`$ is projective over $`𝒪_K`$.
2. $`\rho ((X_i)_{\overline{F}})=dim__lH^2((X_i)_{\overline{F}},_l)`$ for all $`i`$.

Then $`N^r`$ induces an isomorphism

$$\begin{array}{ccc}N^r:E_2^{r,w+r}(r)& \stackrel{}{}& E_2^{r,wr}\end{array}$$

on $`E_2`$-terms for all $`r,w`$. Namely, Conjecture 3.3 holds for $`𝔛`$. Hence Conjecture 1.1 also holds for $`X`$.

###### Proof.

First of all, we simplify and fix some notation. Let

$$\begin{array}{ccc}d_1^{i,j}=\underset{k\mathrm{max}\{0,r\}}{}(\rho +\tau ):E_1^{i,j}& & E_1^{i+1,j}\end{array}$$

denote the differential on $`E_1`$-terms, where

$$\begin{array}{ccc}\rho :H^s(X_{\overline{F}}^{(t)},_l)& & H^s(X_{\overline{F}}^{(t+1)},_l)\end{array}$$

be a linear combination of restriction morphisms for some $`s,t`$ ($`\rho `$ is $`(1)^{r+k}\theta `$ in \[RZ\], 2.10), and

$$\begin{array}{ccc}\tau :H^s(X_{\overline{F}}^{(t)},_l)& & H^{s+2}(X_{\overline{F}}^{(t1)},_l(1))\end{array}$$

be a linear combination of Gysin morphisms for some $`s,t`$ ($`\tau `$ is $`(1)^kd_1^{}`$ in \[RZ\], 2.10). We use the same letters $`\rho ,\tau `$ for different $`i,j,k`$, by abuse of notation. We write

$$A=X_{\overline{F}}^{(1)},B=X_{\overline{F}}^{(2)},C=X_{\overline{F}}^{(3)},D=X_{\overline{F}}^{(4)}.$$

Note that $`A,B,C,D`$ are disjoint unions of proper smooth varieties of dimension $`3,2,1,0`$, respectively. We omit the coefficients and the Tate twists of étale cohomology groups.

Then we have the following sequence of restriction morphisms

$$\begin{array}{ccccccc}H^s(A)& \stackrel{\rho }{}& H^s(B)& \stackrel{\rho }{}& H^s(C)& \stackrel{\rho }{}& H^s(D)\end{array}$$

satisfying $`\rho \rho =0`$, and the following sequence of Gysin morphisms

$$\begin{array}{ccccccc}H^s(D)& \stackrel{\tau }{}& H^{s+2}(C)& \stackrel{\tau }{}& H^{s+4}(B)& \stackrel{\tau }{}& H^{s+6}(A)\end{array}$$

satisfying $`\tau \tau =0`$. Moreover, from the explicit description of $`\rho ,\tau `$ in \[RZ\], 2.10, we know that $`\rho ,\tau `$ are dual to each other with respect to the sum of the cup product pairings and satisfy $`\tau \rho +\rho \tau =0`$.

In the notation above, the $`E_1`$-terms $`E_1^{i,j}`$ of the weight spectral sequence are as follows.

We have to check that $`N^r`$ induces an isomorphism $`N^r:E_2^{r,w+r}\stackrel{}{}E_2^{r,wr}`$ on $`E_2`$-terms for all $`r,w`$.

For most $`r,w`$, we can use the same argument as in \[RZ\], 2.13. Namely, for $`H^0`$ and the Poincaré dual of $`H^0`$, the cohomology groups have combinatorial structures. Hence we can apply a positivity argument to the underlying $``$-structures of them. For $`H^1`$ and the Poincaré dual of $`H^1`$, we can use polarizations of Picard varieties (for details of the proof, see \[RZ\], 2.13).

The only part to which we can’t apply an argument in \[RZ\] is the following part.

Here $`N`$ is the identity map. Note that these two rows are dual to each other with respect to the sum of the cup product pairings

$`H^2(A)\times H^4(A)`$ $`_l,H^2(B)\times H^2(B)_l`$
$`H^0(C)\times H^2(C)`$ $`_l,H^0(D)\times H^0(D)_l.`$
By definition, the cohomology of the first row is $`E_2^{1,4}`$, and the cohomology of the second row is $`E_2^{1,2}`$.

Let us consider the following simple linear algebra lemma.

###### Lemma 4.2.

Let

$$\begin{array}{ccccc}V_1& \stackrel{f}{}& V_2& \stackrel{g}{}& V_3\end{array}$$

be a complex of finite dimensional vector spaces over a field $`k`$, and

$$\begin{array}{ccccc}V_3^{}& \stackrel{g^{}}{}& V_2^{}& \stackrel{f^{}}{}& V_1^{}\end{array}$$

the dual of it. Fix a nondegenerate pairing $`,`$ on $`V_2`$, and identify $`V_2`$ and $`V_2^{}`$ by $`,`$. Assume that $`\text{Im}f\text{Im}g^{}`$. Then, the identification $`V_2=V_2^{}`$ induces a map on the cohomology groups

$$\begin{array}{ccc}\text{Ker}g/\text{Im}f& & \text{Ker}f^{}/\text{Im}g^{}.\end{array}$$

This is an isomorphism if and only if $`\text{Ker}g\text{Im}g^{}\text{Im}f`$.

###### Proof of Lemma 4.2.

Since

$`dim_k(\text{Ker}g/\text{Im}f)`$ $`=(dim_kV_2\text{rank}g)\text{rank}f`$
$`dim_k(\text{Ker}f^{}/\text{Im}g^{})`$ $`=(dim_kV_2^{}\text{rank}f^{})\text{rank}g^{},`$
we see that $`\text{Ker}g/\text{Im}f`$ and $`\text{Ker}f^{}/\text{Im}g^{}`$ have the same dimensions. Therefore, $`\text{Ker}g/\text{Im}f\text{Ker}f^{}/\text{Im}g^{}`$ is an isomorphism if and only if it is injective, if and only if $`\text{Ker}g\text{Im}g^{}\text{Im}f`$. ∎

To prove Proposition 4.1, we need the following important lemma.

###### Lemma 4.3.

In the following sequence of $`\tau ,\rho ,\tau `$

$$\begin{array}{ccccccc}H^0(B)& \stackrel{\tau }{}& H^2(A)& \stackrel{\rho }{}& H^2(B)& \stackrel{\tau }{}& H^4(A),\end{array}$$

we have $`\text{Ker}\tau \text{Im}\rho =\text{Im}(\rho \tau )`$ in $`H^2(B)`$.

Note that since $`\tau \rho \tau =\rho \tau \tau =0`$, $`\text{Ker}\tau \text{Im}\rho \text{Im}(\rho \tau )`$. However the opposite inclusion $``$ is highly nontrivial.

We postpone the proof of Lemma 4.3 and finish the proof of Proposition 4.1. According to Lemma 4.2, it is enough to show that the intersection

$`\text{Ker}\left(H^2(B)H^0(D)\stackrel{(\tau +\rho ,\tau )}{}H^4(A)H^2(C)\right)`$
$`\text{Im}\left(H^2(A)H^0(C)\stackrel{(\rho ,\tau +\rho )}{}H^2(B)H^0(D)\right)`$
is contained in $`\text{Im}\left(H^0(C)\stackrel{\tau +\rho }{}H^2(B)H^0(D)\right)`$. Take an element $`(a,c)H^2(A)H^0(C)`$ such that the image $`(\rho (a)+\tau (c),\rho (c))`$ lies in the above intersection. Namely, we have

$$\tau (\rho (a)+\tau (c))=0,\rho (\rho (a)+\tau (c))+\tau \rho (c)=0.$$

Since $`\tau \tau =0`$, we have $`\rho (a)\text{Ker}\tau \text{Im}\rho H^2(B)`$. Hence by Lemma 4.3, we can write $`\rho (a)=\rho \tau (b)`$ for some $`bH^0(B)`$. We put $`c^{}=\rho (b)+cH^0(C)`$. Then we have

$$\tau (c^{})=\tau (\rho (b)+c)=\rho (a)+\tau (c),\rho (c^{})=\rho (\rho (b)+c)=\rho (c)$$

since $`\tau \rho =\rho \tau ,\rho \rho =0`$. Hence we have

$$(\rho (a)+\tau (c),\rho (c))\text{Im}\left(H^0(C)\stackrel{\tau +\rho }{}H^2(B)H^0(D)\right).$$

and Proposition 4.1 is proved except for Lemma 4.3. ∎

Finally we shall prove Lemma 4.3.

###### Proof of Lemma 4.3.

By the first condition of Proposition 4.1, let

$$L:H^s(A)H^{s+2}(A),L:H^s(B)H^{s+2}(B)$$

denote the cup products with the cohomology class of an ample line bundle on the special fiber of $`𝔛`$. $`L`$ commutes with $`\rho ,\tau `$. By the hard Lefschetz theorem proved by Deligne in any characteristic (\[De3\], 4.1.1), the maps

$$L^i:H^{3i}(A)H^{3+i}(A),L^i:H^{2i}(A)H^{2+i}(B)$$

are isomorphisms. We define the primitive parts as follows.

$`P^0(A)`$ $`:=H^0(A),P^2(A):=\text{Ker}(L^2:H^2(A)H^6(A)),`$
$`P^0(B)`$ $`:=H^0(B),P^2(B):=\text{Ker}(L:H^2(B)H^4(B)).`$
To distinguish different $`\tau `$ and $`\rho `$, we use the notation as in the following diagram.

For $`i=0,2,4`$, we define $`\text{Im}^0\rho _i\text{Im}\rho _i`$, $`\text{Im}^0\tau _i\text{Im}\tau _i`$ as follows.

$$\begin{array}{ccc}\text{Im}^0\rho _0\hfill & :=\hfill & \text{Im}\rho _0\hfill \\ \text{Im}^0\rho _2\hfill & :=\hfill & (\rho _2(LP^0(A))LP^0(B))\hfill \\ & & (\text{Im}\rho _2P^2(B))\hfill \\ & =\hfill & L\text{Im}\rho _0(\text{Im}\rho _2P^2(B))\hfill \\ \text{Im}^0\rho _4\hfill & :=\hfill & \rho _4(L^2P^0(A))\hfill \\ & =\hfill & L^2\text{Im}\rho _0\hfill \end{array}\begin{array}{ccc}\text{Im}^0\tau _0\hfill & :=\hfill & \text{Im}\tau _0P^2(A)\hfill \\ \text{Im}^0\tau _2\hfill & :=\hfill & \tau _2(LP^0(B))LP^2(A)\hfill \\ & =\hfill & L\text{Im}^0\tau _0\hfill \\ \text{Im}^0\tau _4\hfill & :=\hfill & 0\hfill \end{array}$$

For $`i=0,2,4`$, we define

$$\text{Im}^1\rho _i:=\text{Im}\rho _i/\text{Im}^0\rho _i,\text{Im}^1\tau _i:=\text{Im}\tau _i/\text{Im}^0\tau _i.$$

###### Claim 4.4.

$`L`$ and $`L^2`$ induce the following isomorphisms.

$$L^2:\text{Im}^0\rho _0\text{Im}^0\rho _4,L:\text{Im}^0\tau _0\text{Im}^0\tau _2,$$

$$L:\text{Im}^1\rho _2\text{Im}^1\rho _4,L^2:\text{Im}^1\tau _0\text{Im}^1\tau _4.$$

###### Proof of Claim 4.4.

The claim for $`\text{Im}^0`$ trivially follows from the definition of $`\text{Im}^0`$. For $`\text{Im}^1`$, the surjectivity follows from the hard Lefschetz theorem. And the injectivity can be checked directly from the definition of $`\text{Im}^0`$. ∎

###### Claim 4.5.

We have the following equality of dimensions of $`\text{Im}^0`$ and $`\text{Im}^1`$.

$`dim__l\text{Im}^0\rho _i`$ $`=dim__l\text{Im}^1\tau _i\text{for}i=0,2,4`$
$`dim__l\text{Im}^0\tau _i`$ $`=dim__l\text{Im}^1\rho _{i+2}\text{for}i=0,2`$
###### Proof of Claim 4.5.

Since $`\rho _0`$ and $`\tau _4`$ are dual to each other, $`dim__l\text{Im}\rho _0=dim__l\text{Im}\tau _4`$. Similarly, $`dim__l\text{Im}\rho _2=dim__l\text{Im}\tau _2`$, $`dim__l\text{Im}\rho _4=dim__l\text{Im}\tau _0`$. On the other hand, since $`dim__l\text{Im}\rho _i=dim__l\text{Im}^0\rho _i+dim__l\text{Im}^1\rho _i`$ and $`dim__l\text{Im}\tau _i=dim__l\text{Im}^0\tau _i+dim__l\text{Im}^1\tau _i`$ for $`i=0,2,4`$, we have

$`dim__l\text{Im}^0\rho _0+dim__l\text{Im}^1\rho _0`$ $`=dim__l\text{Im}^0\tau _4+dim__l\text{Im}^1\tau _4`$
$`dim__l\text{Im}^0\rho _2+dim__l\text{Im}^1\rho _2`$ $`=dim__l\text{Im}^0\tau _2+dim__l\text{Im}^1\tau _2`$
$`dim__l\text{Im}^0\rho _4+dim__l\text{Im}^1\rho _4`$ $`=dim__l\text{Im}^0\tau _0+dim__l\text{Im}^1\tau _0.`$
Then Claim 4.5 follows from Claim 4.4 and $`dim__l\text{Im}^1\rho _0=dim__l\text{Im}^0\tau _4=0`$. ∎

We define a pairing on $`P^2(A)`$ by $`P^2(A)x,yLxy_l`$, where $`Lxy`$ denotes the sum of the cup product pairings. We call this pairing the sum of the Lefschetz pairings on $`P^2(A)`$.

###### Claim 4.6.

The restriction of the sum of the cup product pairings on $`H^2(B)`$ to $`\text{Im}^0\rho _2`$ is nondegenerate. Moreover, the restriction of the sum of the Lefschetz pairings on $`P^2(A)`$ to $`\text{Im}^0\tau _0`$ is also nondegenerate.

###### Proof of Claim 4.6.

By the second condition of Proposition 4.1, the cycle map

$$\begin{array}{ccc}NS(A)_{}_l& \stackrel{}{}& H^2(A)\end{array}$$

is an isomorphism, where $`NS(A)`$ is the Néron-Severi group of $`A`$. We consider the following commutative diagram

$$\begin{array}{ccc}NS(A)_{}& \stackrel{\rho ^{}}{}& NS(B)_{}\\ & & & & \\ H^2(A)& \stackrel{\rho _2}{}& H^2(B),\end{array}$$

where $`\rho ^{}`$ is defined by the same way as $`\rho _2`$. We can define an analogue of the primitive decomposition at the level of the Néron-Severi groups

$$NS(A)_{}=N^0(A)N^2(A),NS(B)_{}=N^0(B)N^2(B)$$

such that

$`N^0(A)_{}_l`$ $`=LP^0(A),N^2(A)_{}_l=P^2(A),`$
$`N^0(B)_{}_l`$ $`=LP^0(B),N^2(B)_{}_lP^2(B).`$
We define

$$\text{Im}^0\rho ^{}:=(\rho ^{}(N^0(A))N^0(B))(\text{Im}\rho ^{}N^2(B)).$$

Then we have $`(\text{Im}^0\rho ^{})_{}_l=\text{Im}^0\rho _2`$. Namely, $`\text{Im}^0\rho _2`$ has a $``$-structure coming from the Néron-Severi groups. Since the restriction of the cup product pairings on $`H^2(B)`$ to $`NS(B)_{}`$ is the intersection product pairings, we have only to show that the restriction of the sum of the intersection product pairings on $`NS(B)_{}`$ to $`\text{Im}^0\rho ^{}`$ is nondegenerate. To prove the nondegeneracy, take an element $`x\text{Im}^0\rho ^{}`$ such that $`xy=0`$ for all $`y\text{Im}^0\rho ^{}`$, where $`xy`$ denotes the sum of the intersection product pairings. We write

$$x=a+b,a\rho ^{}(N^0(A))N^0(B),b\text{Im}\rho ^{}N^2(B)$$

If $`a0`$, we have $`xa=aa>0`$ since the self intersection of an ample divisor is positive. Hence we have $`a=0`$. If $`b0`$, we have $`xb=bb<0`$ by the Hodge index theorem (see \[Kl\], 5, \[Gr\], \[Fu\], Example 15.2.4). Therefore we have $`b=0`$, hence $`x=0`$. This proves the first assertion.

The proof of the second assertion is similar. By applying the Hodge index theorem to a hyperplane section of each connected component of $`A`$, we see that the restriction of the sum of the Lefschetz pairings to $`N^2(A)`$ is negative definite. By the same way as above, we see that $`\text{Im}^0\tau _0P^2(A)`$ has a $``$-structure. Namely, there is a $``$-subspace $`VN^2(A)`$ such that $`\text{Im}^0\tau _0=V_{}_l`$. The restriction of the sum of the Lefschetz pairings to $`V`$ is nondegenerate because it is negative definite. Therefore, the restriction of the sum of the Lefschetz pairings to $`\text{Im}^0\tau _0`$ is also nondegenerate. ∎

###### Claim 4.7.

The composition of the following maps is an isomorphism.

$$\begin{array}{ccccc}\text{Im}^0\tau _0& \stackrel{\rho _2}{}& \text{Im}\rho _2& & \text{Im}^1\rho _2=\text{Im}\rho _2/\text{Im}^0\rho _2\end{array}$$

###### Proof of Claim 4.7.

By Claim 4.5, $`dim__l\text{Im}^0\tau _0=dim__l\text{Im}^1\rho _2`$. Therefore, we have only to prove the composition is injective. Take a nonzero element $`x=\tau _0(x^{})\text{Im}^0\tau _0`$ such that $`\rho _2(x)\text{Im}^0\rho _2`$. By the first assertion of Claim 4.6, if $`\rho _2(x)0`$, there exists $`yH^2(A)`$ such that the sum of the cup product pairings $`\rho _2(x)\rho _2(y)`$ is nonzero. Since $`\rho _2,\tau _2`$ are dual to each other, we have

$$0\rho _2(x)\rho _2(y)=(\tau _2\rho _2(x))y=(\tau _2\rho _2\tau _0(x^{}))y=0,$$

which is absurd. Hence $`\rho _2(x)=0`$. By the second assertion of Claim 4.6, there exists $`\tau _0(y^{})\text{Im}^0\tau _0`$ such that the sum of the Lefschetz pairings $`L\tau _0(x^{})\tau _0(y^{})`$ is nonzero. Since $`\rho _4,\tau _0`$ are dual to each other, we have

$`0`$ $`L\tau _0(x^{})\tau _0(y^{})=\rho _4(L\tau _0(x^{}))y^{}=L(\rho _2\tau _0(x^{}))y^{}`$
$`=L\rho _2(x)y^{}=0,`$
which is absurd. Hence we have Claim 4.7. ∎

By Claim 4.7, the surjection $`\text{Im}\rho _2\text{Im}^1\rho _2`$ has a canonical splitting. Therefore, we have a canonical decomposition of $`\text{Im}\rho _2`$ as follows

$$\text{Im}\rho _2=\text{Im}^0\rho _2\text{Im}^1\rho _2.$$

We shall show that this decomposition is an orthogonal decomposition with respect to the sum of the cup product pairings on $`H^2(B)`$. Take $`(\rho _2(a),\rho _2(b))\text{Im}^0\rho _2\text{Im}^1\rho _2`$. By Claim 4.7, if we choose an appropriate $`b`$, we can write $`b=\tau _0(c)`$ for some $`cH^0(B)`$. Then, we have

$$\rho _2(a)\rho _2(b)=\rho _2(a)(\rho _2\tau _0(c))=a(\tau _2\rho _2\tau _0(c))=0$$

since $`\rho _2,\tau _2`$ are dual to each other and $`\tau _2\rho _2\tau _0=0`$.

Now we shall prove Lemma 4.3. We have only to prove $`\text{Ker}\tau _2\text{Im}\rho _2\text{Im}(\rho _2\tau _0)`$ since the opposite inclusion is trivial. Let $`x\text{Ker}\tau _2\text{Im}\rho _2`$. Then, for all $`yH^2(A)`$,

$$x\rho _2(y)=\tau _2(x)y=0$$

because $`\tau _2(x)=0`$. We write $`x=a+b,a\text{Im}^0\rho _2,b\text{Im}^1\rho _2`$. If $`a0`$, by Claim 4.6, there exists $`c\text{Im}^0\rho _2`$ such that

$$xc=ac+bc=ac0,$$

which is absurd. Hence $`a=0`$ and $`x\rho _2(\text{Im}^0\tau _0)\text{Im}(\rho _2\tau _0).`$ This proves Lemma 4.3.

Therefore the proof of Proposition 4.1 and hence Theorem 1.2 is completed. ∎

###### Remark 4.8.

Lemma 4.3 is an analogue of Lemma 4.1.9 in \[SaM1\] which is the key step in the proof of a Hodge analogue of Conjecture 3.3. Note that in the proof of Lemma 4.3, Claim 4.6 is the only part where we use the conditions of Proposition 4.1 and the Hodge index theorem.

## 5. A $`p`$-adic analogue

In this section, we prove a $`p`$-adic analogue of Theorem 1.2 by using the weight spectral sequence of Mokrane for $`p`$-adic cohomology.

Let notation be as in §1. Assume that $`F`$ is a finite field. Let $`W(F)`$ be the ring of Witt vectors with coefficients in $`F`$, and $`K_0`$ the field of fractions of $`W(F)`$. Mokrane constructed a $`p`$-adic analogue of the weight spectral sequence of Rapoport-Zink of the following form

| $`E_1^{r,w+r}={\displaystyle \underset{k\mathrm{max}\{0,r\}}{}}H_{\text{crys}}^{wr2k}(X^{(2k+r+1)}/W(F))(rk)`$ |
| --- |
| $`H_{\text{log-crys}}^w(X_F^\times /W(F)^\times ),`$ |

where $`H_{\text{crys}}^{}`$ denotes the crystalline cohomology, and $`H_{\text{log-crys}}^w(X_F^\times /W(F)^\times )`$ denotes the log crystalline cohomology of the special fiber $`X_F=𝔛_{𝒪_K}F`$ endowed with a natural log structure (see \[Mo\], §3.23, Théorème 3.32).

This spectral sequence has similar properties as the $`l`$-adic case (compare with Remark 3.2). This spectral sequence degenerates at $`E_2`$ modulo torsion, which is a consequence of the Weil conjecture for crystalline cohomology proved by Katz-Messing (\[KM\]). There is a monodromy operator $`N`$ satisfying the same properties as the $`l`$-adic case ($`N`$ coincides with $`\nu `$ in \[Mo\], §3.33). Moreover, there is a $`p`$-adic analogue of the weight-monodromy conjecture (\[Mo\], Conjecture 3.27, §3.33).

We have a $`p`$-adic analogue of Theorem 1.2.

###### Theorem 5.1.

Let $`X`$ be a proper smooth variety of dimension 3 over $`K`$ which has a proper strictly semistable model $`𝔛`$ over $`𝒪_K`$. Let $`X_1,\mathrm{},X_m`$ be the irreducible components of the special fiber of $`𝔛`$. Assume that the following conditions are satisfied.

1. $`𝔛`$ is projective over $`𝒪_K`$.
2. $`\rho ((X_i)_{\overline{F}})=dim_{K_0}H_{\text{crys}}^2(X_i/W(F))_{W(F)}K_0`$ for all $`i`$.

Then, $`N^r`$ induces an isomorphism

$$\begin{array}{ccc}N^r:E_2^{r,w+r}(r)_{W(F)}K_0& \stackrel{}{}& E_2^{r,wr}_{W(F)}K_0\end{array}$$

for all $`r,w`$. Therefore, a $`p`$-adic analogue of the weight-monodromy conjecture (\[Mo\], Conjecture 3.27, §3.33) holds for $`𝔛`$.

###### Proof.

The proof is the same as the $`l`$-adic case. Namely, for $`H^0,H^1`$ and the Poincaré dual of them, we can use the same argument as in Mokrane’s proof of a $`p`$-adic analogue of the weight-monodromy conjecture for curves and surfaces (\[Mo\], §5, §6). To prove an analogue of Lemma 4.3, we use the cycle map of crystalline cohomology instead of $`l`$-adic cohomology (\[GM\], \[Gr\]). ∎

###### Remark 5.2.

It is known that $`dim_{K_0}H_{\text{crys}}^2(X_i/W(F))_{W(F)}K_0`$ is equal to $`dim__lH^2((X_i)_{\overline{F}},_l)`$ for all $`l\text{char}F`$ (\[KM\], Corollary 1). Therefore, the conditions of Theorem 1.2 and Theorem 5.1 are equivalent to each other.


format: text

text:
# Patterson Function from Low-Energy Electron Diffraction Measured Intensities and Structural Discrimination

## Abstract

Surface Patterson Functions have been derived by direct inversion of experimental Low-Energy Electron Diffraction I-V spectra measured at multiple incident angles. The direct inversion is computationally simple and can be used to discriminate between different structural models. (1$`\times `$1) YSi2 epitaxial layers grown on Si(111) have been used to illustrate the analysis. We introduce a suitable R-factor for the Patterson Function to make the structural discrimination as objective as possible. From six competing models needed to complete the geometrical search, four could easily be discarded, achieving a very significant and useful reduction in the parameter space to be explored by standard dynamical LEED methods. The amount and quality of data needed for this analysis is discussed.

Low-Energy Electron Diffraction (LEED) takes advantage of strong interactions between LEED electrons and atoms to achieve highly sensitive and accurate surface structure determinationsHove et al. (1986). The prize to pay for that sensitivity based on a strong interaction is that simple first-order perturbation techniques are not enterily appropriated, and multiple-scattering is unavoidable to analyze the experimental data. Because multiple-scattering implies self-consistencyPendry (1974), direct inversion of data to obtain the structure is quite difficult, and the most popular route to surface structural determination relies on a trial-and-error procedure, that becomes too demanding when the parameter space to be explored is too big, or the structure cannot easily be guessed beforehand. Therefore, there is a genuine interest in developping and exploring direct inversion procedures, regardless of small practical difficulties or some limitations that might be found associated with themAdams and Landman (1977). For LEED, an already succesful inversion technique based in ideas derived from holography existsSaldin and de Andres (1990); Heinz et al. (2001). An useful alternative to holographic ideas, based in the Patterson Function (PF) concept, has also been proposed in the literature by Tong et al. Wu and Tong (2001). These two proposals are based in different physical concepts, but have in common that they yield useful information on the surface structure by directly performing on the experimental data a Fourier transform-like with an appropriate kernel. The main desired effect of this mathematical operation is to filter out high order scattering terms. Out of necessity, this is only an approximate procedure, but previous experience with holography, iterative methods based in maximum entropySaldin et al. (2001), or even quasi-dynamical methodsBickel and Heinz (1985) have shown that multiple-scattering is not necessarily a roadblock.

In this paper we explore the PF idea, and by considering a practical example based in experimental LEED-IV data measured at different energies and incident angles we show how useful these ideas can become when they are used to complete a real surface structure determination. The strategy to defeat the limitations imposed by multiple-scattering is to collect data simultenously at different energies and incident angles. This results in overdetermination of the inverted data, where coincidences in features not directly related to the underlaying geometrical structure decrease as the data base increasede Andres (1992). Therefore, the effort to get the structure shifts from the trial-and-error search to the measurement part, which is not a real burden taking into account modern LEED data acquisition techniques.

The surface Patterson function (PF) can be computed by an appropriate phase sum of the measured intensitiesWu and Tong (2001):

$$P(\stackrel{}{r})=\underset{\stackrel{}{k}_i}{}\underset{\stackrel{}{g}_{}}{}I(\stackrel{}{k}_i,\stackrel{}{q})e^{i\stackrel{}{q}\stackrel{}{r}}𝑑q_{}^2$$
(1)
where $`\stackrel{}{k}_i`$ is the wavevector corresponding to incoming electrons, $`\stackrel{}{q}`$ represents the momentum transfer for outgoing electrons detected in the LEED screen ($`\stackrel{}{k}_f=\stackrel{}{k}_i+\stackrel{}{q}`$), and $`\stackrel{}{g}_{}`$ labels the different beams. Simple real-space scattering models analyzed by Tong et al.Wu and Tong (2001) help us to understand why the multi-energy and multi-angle approach can reduce spurious features appearing in the stationary phase condition implied in Eq. (1). The PF yields maxima at positions related to interatomic distances: we shall find that these can be used to discriminate reasonable from unreasonable structural candidates.

To better understand how useful these ideas might be for real structural determination we take advantage of the experimental LEED I(V) curves we have recently measured at normal and non-normal incidence for (1$`\times `$1) YSi2 layers grown on Si(111) substrates. These measurements have been used to perform a standard I(V) study of the structure, where the best correlation was found at a Pendry R-factorPendry (1980) of $`R_P=0.21`$, which is accepted to be a low-enough value to credit the structural model. Details related to this model have been published elsewhereRogero et al. (2002), but the structural model is presented in Fig. (1A) for reference. Basically, the surface is made of Si(111) planes $`180^{}`$ rotated around the Si(111) surface normal, with Y atoms located below the surface on T4 sites (w.r.t the Si(111) substrate). The small relaxations between layers included in the model are not crucial for the analysis presented in this paper, because the spots on the PF already have an intrinsic width on the same order or bigger than the values associated to the pure geometrical surface relaxations.

Experimental LEED I(V) curves were recorded at normal and non-normal incidence. The latter was achieved by moving the surface normal in a plane defined by the surface normal and the $`[\overline{1}2\overline{1}]`$ surface direction. Measurements at $`\theta =0^{},4^{},9^{}`$ and $`14^{}`$ where taken for the same azimuthal angle, $`\varphi `$. 19 beams (6 of which are not symmetry-related) where measured from 50 to 450 eV, except for normal incidence where only 18 beams could be collected (the specular beam was blocked by the electron gun). Therefore, the total energy range for independent data is more than $`8000`$ eV. The experiment was performed at room temperature: in the standard LEED analysis it was found that fine tuning of isotropic vibrations associated to different layers could make a strong impact on the RP value, decreasing its value from around $`0.4`$ for r.m.s. displacements taken from bulk values, to around $`0.2`$ for the final optimized surface valuesRogero et al. (2002). At the moment these effects are not taken into account in Eq. (1), but we anticipate their main effect is to broaden the PF increasing the values of the correlation factor we have found below.

The PF gives the interatomic distances between all atomic pairs in the structure. To simplify the discussion and make a better representation of our results, we have chosen the $`[\overline{1}01]`$ cross-sectional plane, but the same conclusions would be obtained using a different plane. Fig. (1B) shows the interatomic distances for one unit cell calculated from the structure in Fig. (1A): stars correspond to positions where a perfect stationary phase condition would produce spots in the PF from I-V spectra. The corresponding atomic pairs are indicated next to the stars, using the same labelling as in Fig. (1A). This is a mere geometrical PF, and it is the best result that could ever be recovered for a given structure. Therefore, we compute correlations between experimental PF obtained from Eq. (1) using all measured diffracted intensities and geometrical PF corresponding to different trial structures. As shown in Fig. (2), the experimental PF is made of spots with a certain width derived from factors like the limited domain of integration, atomic vibrations, defects, etc.

A visual comparison between the stars in Fig. (1B) and the spots in Fig. (2) induces us to introduce a correlation factor between PF’s to facilitate their comparison. The new correlation factor might be defined in different ways, but to demonstrate the concept we shall here introduce the simplest one, to keep the discussion as independent as possible from particular details of this definition:

$$R_{PF}=\frac{S_{spots}}{S_{PF}}\frac{D}{N_{geo}}$$
(2)
where $`D`$ is the distance between stars corresponding to a given structure and the center of the closest experimental spot around it, $`N_{geo}`$ is the number of interatomic distances considered, $`S_{spots}`$ is the area covered by the spots, and $`S_{PF}`$ is the total area considered for the analysis. The factor $`\frac{S_{spots}}{S_{PF}}`$ gives the probability to find a spot in the considered area, whilst the factor $`\frac{{\scriptscriptstyle D}}{N_{geo}}`$ measures how far are the experimental spots from the corresponding stars. In order to preserve the meaning of this particular $`R_{PF}`$, the factor $`\frac{S_{spots}}{S_{PF}}`$ should not be too close to $`1`$ (e.g., spots covering the whole surface) or to $`0`$ (e.g., too few spots). By constructing model geometries at random, we estimate typical values for $`R_{PF}`$ to be around 0.25-0.20 when the structures are not correlated.

The structural analysis for YSi2 epitaxially grown on Si(111) requires considering six different models for different stackings of the atomic layers. In our previous analysis of this structureRogero et al. (2002), a detailed RP analysis covering different values for all the considered parameters has been performed. This extensive search reflects the sensitivity and highly non-linear dependence of intensities with structural parameters in multiple-scattering calculationsde Andres and Verges (1999). This is not the case for PF, where a stationary phase condition based in two first-order scattering events is sought. Therefore, the advantage of computing correlations between experimental PF and different models is double: (i) there is no need to run costly multiple-scattering calculations for the whole parameter space, and (ii) because the analysis is based in first-order scattering events, the RPF is expected to behave smoother as a function of the involved parameters, and less local minima are expected. Although, on the other hand, a smoother variation may result in less sensitivity to different structures. Correlations between the experimental PF and the different models considered in the previous structural analysis are given in table 1. To complement RPF, we give next to it a number counting the percentage of coincidences between the stars and the PF spots. This has been defined as the number of stars which are inside the region in black in the figures. This number can be helpful to discriminate between models, as can been seen in Table 1, but it has not been included in the RPF definition because it depends on the width of the spots (a function of several factors, e.g. the pure thermal vibration of atoms is expected to contribute an intrinsic width in the order of several tenths of Angstroms).

From entry named Experiment in table 1 we can inmediately reduce the available six models to two (i.e., a 66% saving has already been achieved by simply Fourier-transforming the experimental data). Differences in $`R_{PF}`$ between model B and F, however, are not big enough to discriminate between them. In fact, the lowest $`R_{PF}`$ corresponds to model F, whilst the best fit based in $`R_P`$ corresponds to the second lowest $`R_{PF}`$-value, model B. Notice that in both cases, the percentage of coincidences are among the highest.

To understand the origin of this different ordering in models based in PF analysis, we test the consistency in the definition of $`R_{PF}`$ by replacing the experimental I(V) curves by theoretical ones corresponding to the structure B. Results shown in table 1 under the column named Theory (19 beams) show that the definition for the R-factor is internally consistent and now the best model is clearly the correct one. Therefore, the question arises of what is the effect on the PF of exchanging sets of I(V) curves (i.e., experiment and theory) that differ themselves by $`R_P=0.21`$. We notice that multiple-scattering cannot be the source for the discrepancy as both, the experimental and the theoretical intensities include all the multiple-scattering relevant for the problem: more likely this is due to residual factors (like anisotropic vibrations of atoms near the surface, defects, etc) or the size of the integration domain itself.

Therefore, we turn to a visual comparison of Fig. (2) and Fig. (3A). Both PF’s have a similar probability to find a spot: $`\frac{S_{spots}}{S_{PF}}=0.40`$ for experiment and $`\frac{S_{spots}}{S_{PF}}=0.39`$ for theory, but widths of individual spots are too wide to obtain an accurate correlation with stars related to models B and F. Due to spurious features, both models become undistinguishable: this is not too surprising as the two models in question are very similar.

Two simple ways to narrow these widths come to mind. From an experimental point of view, measurements made at low temperatures or recorded on samples as perfect as possible are needed. On the other hand, the stationary phase condition implied in Eq. 1 requires covering as much volume as possible in the Fourier-transform domain (i.e., measuring as many beams at different angles for as many energies as possible).

Our experimental setup puts some limits on the number of beams we can measure, and restrict us to room temperature. We comment in passing that analyzing a $`1\times 1`$ put us in the worst possible case for PF analysis. For the same energy range, any other superstructure will provide extra beams to be measured. Furthermore, the $`1\times 1`$ usually would contribute less stars than a system with a surface superstructure, where different pair distances are involved. Finally, beams in the $`1\times 1`$ mix surface and bulk information, a disadvantage that the fractional beams corresponding to a genuine surface superstructure do not present.

Therefore, we explore the second requirement by substituting our experimental I(V) curves by theoretical I(V) curves computed for model B for all the possible exiting beams (i.e., 91 beams in total). Indeed, comparison between Figs. (3 A) and (3 B) demostrates that the widths of the PF spots narrow when the data base is increased: the probability to find a spot has been reduced to $`\frac{S_{spots}}{S_{PF}}=0.25`$, nearly a factor of two w.r.t. the theory or the experiment based in 19 beams. Clearly, if we can measure more beams we could obtain more accurate correlation between stars and PF-spots.

In conclusion, we have found that the PF concept allows us to significatively cut the parameter space to be explored in a real structure determination based in LEED data measured at different angles and energies. The extra burden of having to measure more beams and the requirement for liquid Nitrogen cooling temperature should not be excesive for modern LEED equipment. The advantage is significative. The analysis based in the PF is very fast compared with the standard procedure, as it mainly implies Fourier-transforming the measured data. Inside the restricted parameter space determined by the PF analysis, it seems appropriate to run multiple-scattering calculations. This is certainly more costly than the simple integral involved in PF but it might be worthwhile: its intrinsic non-linear dependence with the structure, and the presence of higher order correlations, will help to obtain accurate and trusty values for the final parameters of the model.

Work supported by the Spanish Ministry of Science and Technology (PB98-524).


text:
# Evanescent wave approach to diffractive phenomena in convex billiards with corners

## I Introduction

In this work we calculate very high lying eigenvalues of a billiard system using the so-called scaling method VerginiSaraceno95; PhD1; PhD2. This method has two main advantages, it is formulated on the boundary of the billiard (allowing matrices of order $`k`$, the wavenumber) and it avoids zeroes searching algorithms. We have solved the Helmholtz equation with Dirichlet boundary conditions on the billiard boundary. A point worth to mention is that any eigenfunction is $`C^{\mathrm{}}`$ at domain points. At straight segments of the boundary, eigenfunctions are reflected as odd functions, so that the result satisfies the Dirichlet condition. Though being also $`C^{\mathrm{}}`$ at the boundary by straight pieces, they are not analytical at a vertex when two segments of the boundary join (with inner angle $`\pi /r`$, where $`r`$ is a noninteger number). This feature leads to what we address as diffractive phenomena.

The main idea behind the scaling method is that the trial functions of the variational problem can be parametrised by energy (alternatively, by the wavenumber $`k`$). With this idea in mind these functions are expanded in a suitable scaling basis (plane waves with different propagation directions are one example and these are the elements we use here). Asking the function to be zero at the boundary of the billiard is the same as asking its norm there to be zero as well. Then, eigenvalues (and eigenfunctions) can be obtained by solving a generalised eigenvalue problem that involves the quadratic form associated with the norm of the function on the boundary.

In applying the method to this system, evanescent waves were needed. This is because real plane wave solutions to the Helmholtz equation cannot represent all the features of diffraction. It has been shown Berry94 that an evanescent plane wave, which oscillates along propagation direction faster than the wavenumber $`k`$, can be constructed by means of real plane waves. Nevertheless, the corresponding superposition is a singular one, suggesting the direct use of the evanescent functions in the basis. This is the way we have dealt with diffraction.

For simplicity we restrict our considerations to an angle of $`3\pi /4`$. A particularly suitable example to study the effect of this kind of corner on the quantum properties is the polygonal billiard shown in Fig. 1. This billiard is called the truncated triangle. It has been studied in a variety of contexts RichensBerry81; HP82; SSSSSZ94; SimmelEckert95; SimmelEckert96; KudrolliSridhar97; AGR00.

The truncated triangle belongs to the class of rational polygons. That are polygons where all angles $`\alpha _j=m_j\pi /n_j`$ between sides are rationally related to $`\pi `$, where $`m_j,n_j>0`$ are relatively prime integers. The free motion inside a rational polygon is integrable if $`m_j=1`$ for all $`j`$, which is the case for rectangles, the equilateral triangles, the $`\pi /2,\pi /4,\pi /4`$-triangles and the $`\pi /2,\pi /3,\pi /6`$-triangles. All other rational polygons are pseudointegrable RichensBerry81. Like in integrable systems, the phase space is foliated by two-dimensional invariant surfaces Hobson75; ZemlyakovKatok75. However, the genus of the surfaces is greater than one due to critical corners with $`m_j>1`$ RichensBerry81. In the case of the truncated triangle, the genus is $`g=2`$. Roughly speaking, the invariant surface is a torus with an additional handle.

Quantum signatures of pseudointegrability can be found in the energy eigenfunctions Wiersig01 and in the statistical properties of energy levels RichensBerry81. The energy levels of pseudointegrable systems are correlated in contrast to those of integrable systems which are generically well described by the Poissonian random processes BerryTabor77a. For example, the nearest-neighbor spacing distribution of pseudointegrable systems generically displays level repulsion RichensBerry81, resembling the Gaussian orthogonal ensemble (GOE) of random-matrix theory Mehta67 which describes fully chaotic systems with time-reversal symmetry BGS84. Significant deviations from GOE have been observed first in Refs. SS93; SSSSSZ94. It has been suggested that the spectral statistics of pseudointegrable systems is another example of critical or intermediate statistics BGS99; BGS01b. Critical statistics appear in many condensed matter problems such as in mesoscopic disordered systems at the critical point of the metal-insulator transition SSSLS93, in systems with a few interacting electrons WWP99, and in incommensurate multiwalled carbon nanotubes AKWC02.

In Refs. BGS99; BGS01b it has been proposed to use the semi-Poisson (SP) statistics as a reference point for critical statistics. The SP statistics is defined by a simple construction: remove every other level from an ordered Poisson sequence HFS99; BGS01b. The SP statistics is useful because it provides explicit formulas for a number of statistical quantities which can be compared to the statistical properties of a given system. For several pseudointegrable systems BGS99; BGS01b; GremaudJain98; Gorin01; PG01; BGS01; Wiersig02 it has been confirmed that the SP statistics indeed describes the short-range level correlations rather well. Comparing the long-range level correlations is numerically a difficult task because the statistical properties of rational polygons converge extremely slowly as energy is increased BGS01; Wiersig02. Fortunately, semiclassical periodic-orbit theory allows to compute analytically the long-range level correlations, in terms of the level compressibility $`\chi `$, of a few special systems, like certain right triangles BGS01 and the barrier billiard Wiersig02. In the former case $`\chi `$ differs in general from the SP result, whereas in the latter case $`\chi `$ is in agreement with the SP statistics. Nothing is known analytically about the generic case.

Our numerical analysis will show that the truncated triangle is well described by the SP statistics but deviations are not negligible. Our analysis extends that reported in Ref. SSSSSZ94 in many respects: (i) The scaling method allows us to compute more levels, giving a better statistics. (ii) Moreover, high-lying energy levels can be computed. This puts us in a position to study the relevant asymptotic regime. (iii) More statistical quantities are computed. (iv) The numerical results are compared to the SP statistics.

The paper is organized as follows: in Section II, we describe the features that are considered when applying the scaling method to the system under investigation. In Section III, we present the statistical studies carried out with the data that has been obtained. Finally, Section IV is devoted to conclusions.

## II The scaling method applied to the truncated triangle

We are not going to explain the scaling method here, and we address the reader to the Appendix and the given references for details.

An eigenfunction of a billiard can be constructed as a plane wave superposition. This can include evanescent waves, i.e., plane waves with complex wave vectors. These types of waves should be present in quantum billiards and can be associated with diffractive phenomena. Discontinuities at the boundaries seem to be strongly related to the way evanescent functions must be considered to solve the problem.

Several authors have focused their attention on this issue PhD1; APS91; Heller91; VUF95; Berry94. For polygonal billiards, in the generic case, theory suggests that there is no real plane wave superposition that can be an eigenfunction APS91. On the other hand, good numerical results using only plane waves could be found VUF95, but working within the region of low energies. Evanescent waves were studied in detail by Berry Berry94 in the context of quantum billiards. In this approach, the main reason to do it comes from the idea of constructing them by continuation of an external scattering superposition, containing only real plane waves. In principle, this does not seem to be possible. Anyway, he showed how evanescent waves can be expressed as the singular limit of an angular superposition of real plane waves.

In our system, and working at high energies, we need to consider evanescent waves explicitely, because a real plane wave representation is singular. In the semiclassical limit, the only way to obtain eigenfunctions that include evanescent waves is by considering them in the variational problem PhD1. In the remaining part of this section we are going to show some examples of the waves considered and the idea behind their selection.

Plane wave solutions to the Helmholtz equation can be written as

$$\psi (𝐫)=\mathrm{exp}[ik\mathrm{cos}(\theta +i\alpha )x+ik\mathrm{sin}(\theta +i\alpha )y]$$

with $`\theta `$ and $`\alpha `$ real, using coordinates $`𝐫=(x,y)`$ in the plane. We can express this wave in a slightly different fashion by distinguishing the real and imaginary parts in the exponent,

$$\psi (𝐫)=\mathrm{exp}[ik\mathrm{cosh}(\alpha )\stackrel{~}{x}]\mathrm{exp}[k\mathrm{sinh}(\alpha )\stackrel{~}{y}].$$

Here, the propagation direction $`\stackrel{~}{x}=x\mathrm{cos}\theta +y\mathrm{sin}\theta `$ implies an angle $`\theta `$ over the $`x`$ axis. In this direction the function has a wavelength that is given by $`2\pi /(k\mathrm{cosh}\alpha )<2\pi /k`$. However, in the orthogonal direction $`\stackrel{~}{y}`$ the function is an exponential with coefficient $`k\mathrm{sinh}\alpha `$.

An example of these functions applied to our system can be found in Fig. 2, where we show an evanescent wave corresponding to the truncated triangle of parameter value $`a=(\sqrt{5}1)/2`$ (Note that since the absolute size of the system is irrelevant, we measure length scales as dimensionless quantities). In this case we chose $`k=20`$ in order to have a visible wave. For the higher-lying wave numbers ($`k1000`$ or greater) these functions are difficult to see in the domain since they decay very fast. Nevertheless, the slower oscillating functions we have used in the latter energy region can be seen over the boundary.

Now that the general ideas related to evanescent waves have been exposed, we are going to explain the way we selected them, and we are also going to show some examples for $`k=1000`$. The first thing to point out is that diffraction is generated at the critical corner with angle $`3\pi /4`$ that is shown in Fig. 1. So, our sets or families of evanescent waves are centered at this corner. We consider three different kinds of functions, all sharing the previous property, but decaying to one or the other “side” of the corner (in terms of the arclength boundary coordinate $`q`$) in the first place and also an additional one that decays to both sides. We use a family of 12 waves whose propagation direction $`\theta `$ is slightly smaller than $`\pi /4`$, i.e., around the right hand side of the boundary as seen from Fig. 1, another set of 8 waves with almost horizontal propagation and finally one that goes along an intermediate direction (for this one we took a value of $`\mathrm{sin}\theta =0.3`$, as can be seen in Fig. 2). In fact, in order to appreciate their contribution, it is convenient to look at them on the boundary of the billiard. For this reason we show in Fig. 3 three examples of evanescent waves that are good representatives of these three families. As already mentioned, the exponential decay is from the critical corner, which corresponds to $`q=a`$ in terms of the boundary coordinate. This is the effect of considering an angle slightly different from $`\pi /4`$ angle for the propagation direction. The same happens with the second family whose example is directed almost along the horizontal (left) segment of the boundary. Finally, we show the evanescent wave that decays to both sides of the corner.

This approach to the problem has proven to be very efficient. As a matter of fact, studying carefully several billiard eigenfunctions that show the greatest norm (error) over the boundary (without considering evanescent waves in their calculation), we could check that these are the main components of the diffracted field.

Then we apply the symmetries of our system in order to get the right contributions. This is easy to implement by using the symmetry operations of the $`C_{2v}`$ group.

We have taken only up to 21 evanescent waves in order to get our results. This is a small number compared to the roughly 1000 real plane waves that are used in the highest-lying energy window we have obtained VerginiSaraceno95. But they are key to lower the error of the eigenvalues. This shows that, even though the relevance of this contribution goes to zero in the semiclassical limit we need to consider it in order to resolve individual states.

## III Spectral statistics

We here examine the spectral statistics of the quantized truncated triangle. We consider the generic case where $`a`$ is an irrational number. In the nongeneric case of $`a`$ being rational, the energy spectrum contains a subset of Poisson distributed levels RichensBerry81. We focus on the parameter value $`a=(\sqrt{5}1)/2`$, the reciprocal of the golden mean. For other parameter values of $`a`$ \[$`(\sqrt{5}1)/2+0.2`$, $`2/\pi `$, and $`2/\pi +0.1`$\] similar results have been obtained. We use energy windows of length $`\mathrm{20\hspace{0.17em}000}`$ in five different regimes starting with level number $`853`$, $`\mathrm{32\hspace{0.17em}124}`$, $`\mathrm{89\hspace{0.17em}607}`$, $`\mathrm{149\hspace{0.17em}879}`$, and $`\mathrm{190\hspace{0.17em}356}`$ corresponding to the wave number $`k=100`$, $`600`$, $`1000`$, $`1300`$, and $`1500`$.

To study the local fluctuations in the level sequence $`E_1E_2E_3\mathrm{}`$ it is necessary to remove the systematic global energy dependence of the average density. To do so, we “unfold” the spectra in the usual way by setting $`\stackrel{~}{E}_n=\overline{N}(E_n)`$; see, e.g., Ref. Haake91. $`\overline{N}(E)`$ is the smooth part of the integrated density of states, i.e., the number of levels up to energy $`E`$. We approximate $`\overline{N}(E)`$ by the generalized Weyl’s law including perimeter and corner corrections BH76

$$\overline{N}(E)=\frac{A}{4\pi }E\frac{L}{4\pi }\sqrt{E}+C,$$
(1)
where $`A=a+1/2`$ is the area of the billiard, $`L=2a+2+\sqrt{2}`$ is the perimeter, and $`C=11/36`$ is the corner correction. The unfolded spectra $`\{\stackrel{~}{E}_n\}`$ have unit mean level spacing and are dimensionless. Henceforth, the tilde will be suppressed.

### III.1 Nearest-neighbor spacing distributions

The most popular statistical quantity in the field of quantum chaos is the nearest-neighbor spacing distribution. It is defined as the probability density of the spacing $`s`$ (in units of the mean level spacing) between adjacent levels,

$$P(s)=\underset{n\mathrm{}}{lim}\frac{1}{n}\underset{i=1}{\overset{n}{}}\delta (sE_{i+1}+E_i).$$
(2)
Clearly, the nearest-neighbor spacing distribution is a measure of short-range level correlations. We will compute its integral, the cumulative spacing distribution

$$I(s)=_0^sP(s^{})𝑑s^{}.$$
(3)
For the Poisson statistics $`P_\text{P}(s)=\mathrm{exp}(s)`$ and $`I_\text{P}(s)=1\mathrm{exp}(s)`$, the GOE is well described by the Wigner surmise $`P_\text{W}(s)=(\pi /2)s\mathrm{exp}(\pi s^2/4)`$ and $`I_\text{W}(s)=1\mathrm{exp}(\pi s^2/4)`$, and for the SP statistics HFS99; BGS01b

$$P_{\text{SP}}(s)=4se^{2s},I_{\text{SP}}(s)=1(2s+1)e^{2s}.$$
(4)
At small $`s`$, $`P_{\text{SP}}(s)`$ exhibits a linear increase from zero (level repulsion) similar to the Wigner surmise. At large $`s`$, $`P_{\text{SP}}(s)`$ has an exponential fall-off as the Poisson statistics.

In Fig. 4 we plot the difference between the cumulative spacing distribution to the SP result for the lowest-energy window. Good agreement with the SP statistics can be observed. Figure 5 shows a magnification, containing also the other energy windows. We see increasing deviations from SP for $`k=600`$ and $`k=1000`$, and then decreasing deviations for $`k=1300`$ and $`k=1500`$. No clear trend to SP is visible as one goes to higher energies.

Similar small deviations from the SP statistics have been observed at the metal-insulator transition in the three-dimensional Anderson model. In that case, an ensemble average over certain boundary conditions removes the deviations considerably BMP98. To see whether this is possible also in our case, we consider Neumann boundary conditions on the two boundary segments which do not touch the critical corner; see Fig. 1. In this way we obtain four energy spectra corresponding to Dirichlet/Dirichlet, Dirichlet/Neumann, Neumann/Dirichlet, and Neumann/Neumann-boundary conditions. In contrast to the case of the Anderson model we find that averaging over these boundary conditions does not reduce the deviation from the SP statistics.

### III.2 Next-to-nearest spacing distributions

We now consider the next-to-nearest spacing distribution (second-neighbor-spacing distribution) and its integral. The SP statistics gives BGS01b

$`P_{\text{SP}}(2,s)`$ $`=`$ $`{\displaystyle \frac{8}{3}}s^3e^{2s},`$
$`I_{\text{SP}}(2,s)`$ $`=`$ $`1{\displaystyle \frac{1}{3}}(4s^3+6s^2+6s+3)e^{2s}.`$ (5)
Figure 6 shows that the cumulative next-to-nearest spacing distribution is well described by the SP statistics. The maximal deviations from SP are smaller than in the case of the nearest-neighbor spacing distribution in Fig. 5. But, again, there is no clear convergence to the SP statistics as one goes to higher energies.

### III.3 Number variance

So far we have studied short-range level correlations (nearest and next-to-nearest spacing distributions). Long-range level correlations are conveniently studied with the help of the number variance

$$\mathrm{\Sigma }(L)=(n(L,E)L)^2.$$
(6)
$`\mathrm{\Sigma }(L)`$ is the local variance of the number $`n(L,E)=N(E+L/2)N(EL/2)`$ of energy levels in the interval $`[EL/2,E+L/2]`$. For the SP statistics we have BGS99; HFS99; BGS01b

$$\mathrm{\Sigma }_{\text{SP}}(L)=\frac{L}{2}+\frac{1}{8}(1e^{4L}).$$
(7)
Figure 7 shows the number variance computed for the five energy windows. Note that the regime is well below the crossover region where $`\mathrm{\Sigma }(L)`$ begins to saturate at a value determined by the shortest periodic orbit Berry85b. With increasing energy the number variance comes closer to the SP result, without showing a clear stabilization. To estimate the limit curve as $`k\mathrm{}`$ we use the extrapolation procedure described in Ref. BGS01: extrapolate point by point (with $`L`$ fixed) the four highest curves with a fit $`A(L)+B(L)/k`$. The limit curve, $`A(L)`$, is shown as dashed curve in Fig. 7. It is closer to the SP result. To measure the difference we concentrate on the slope in the region of large $`L`$, the so-called level compressibility

$$\chi =\underset{L\mathrm{}}{lim}\frac{\mathrm{\Sigma }(L)}{L}.$$
(8)
We get $`\chi 0.41`$ from the extrapolated curve. This is close to the SP result BGS01 of $`1/2`$ ($`1`$ for Poisson Berry85b and $`0`$ for GOE Berry85b; Mehta67).

### III.4 The form factor

Another measure of long-range level correlations is the form factor $`K(\tau )`$, the Fourier transform of the two-point correlation function. The limit $`\tau 0`$ is related to the number variance by means of $`K(0)=\chi `$ (see, e.g., Ref. BGS01) with $`\chi `$ from Eq. (8).

The form factor can be approximated numerically by (see, e.g., Ref. Marklof98)

$$K(\tau ;n)=\frac{1}{n}\left|\underset{j=l}{\overset{l+n}{}}e^{2\pi iE_j\tau }\right|^2.$$
(9)
In our case $`n=\mathrm{20\hspace{0.17em}000}`$. Note that $`\tau `$ is dimensionless. Figure 8 shows $`K(\tau ;n)`$ averaged over small intervals of size $`\mathrm{\Delta }\tau =0.006`$ in the high-energy regime, i.e., $`k=1500`$. It is difficult to estimate $`K(0)`$ from such kinds of noisy data, but it is justified to say that $`K(0)`$ is below the SP prediction $`1/2`$, in agreement with our former numerical results on the number variance.

A better way to compare the form factor to the SP statistics is introduced in Ref. BGS01. Fit $`K(\tau ;n)`$ to the function

$$K_{\text{fit}}(\tau )=\frac{c^22c+4\pi ^2\tau ^2}{c^2+4\pi ^2\tau ^2}.$$
(10)
If $`c=4`$ then function (10) is the SP form factor. We use the quantity $`K_{\text{fit}}(0)1/2`$ to measure the difference to the SP statistics. Keep in mind that $`K_{\text{fit}}(0)`$, in general, differs from $`K(0;n)`$ since it depends also on $`K(\tau ;n)`$ with $`\tau >0`$. Figure 8 shows the result obtained by fitting Eq. (10) to the smoothed data over the range $`0\tau 3`$. We get $`K_{\text{fit}}(0)0.552`$. For the lower-energy windows with $`k=600`$, $`k=1000`$, and $`k=1300`$ we find $`0.548`$, $`0.576`$, and $`0.56`$, respectively.

Again, as for the other spectral quantities described in the previous subsections, we find that the spectral statistics is roughly described by the SP statistics. However, there are small but significant deviations which show no clear trend to zero as the energies are increased.

## IV Conclusion

We have shown how the scaling method can be applied to convex billiards with corners. To gain insight into the strong diffractive phenomena that appear in these systems we have studied the truncated triangle. As a result of our investigations of the diffracted field we could identify its main components. These were directly introduced in the function basis in order to obtain the spectral data of this system. Evanescent waves conveniently selected and associated with the centers of diffraction (in our case the two straight segments junction at $`3\pi /4`$) have been successfully identified as a very efficient way to deal with these kinds of phenomena. This allowed us to obtain a great number of highly excited eigenvalues.

We have studied the statistical properties of high-lying energy levels in this pseudointegrable billiard. We have found that the nearest-neighbor spacing distributions, next-to-nearest spacing distributions, number variance, and the spectral form factor are roughly described by the semi-Poisson (SP) statistics. Whether the SP statistics is asymptotically the exact statistics cannot be decided.

###### Acknowledgements.

We would like to thank Eduardo Vergini for his helpful suggestions during the writing of the manuscript. Also for the ideas he gave us regarding the evanescent wave approach to diffraction at corners. Moreover, we would like to thank H. Schomerus and T. Gorin for discussions.

## Appendix: The scaling method

In this appendix we are going to briefly explain the scaling method VerginiSaraceno95; PhD1; PhD2. The main point that one should have in mind is that the boundary norm can be written as a function of energy because scaling is used. If $`\varphi (r)`$ satisfies the Helmholtz equation with eigenvalue $`k_0^2`$ and we associate with it the scaling function $`\varphi (k,𝐫)=\varphi (k𝐫/k_0)`$ then, these functions satisfy the same equation with eigenvalue $`k^2`$. If we have a billiard defined by a star-shaped domain and a $`k_\mu `$ exists such that $`\varphi _\mu (k_\mu ,𝐫)=0`$ at the boundary $`𝒞`$, then this is a scaling eigenfunction or, equivalently, an eigenfunction of the billiard with Dirichlet boundary conditions.

The boundary norm defined by the expression $`f(k)=_𝒞\varphi ^2(k,𝐫)𝑑l/r_n`$ can be expanded up to third order around $`k_\mu `$, independently on the exact shape of $`\varphi `$. We remind that $`r_n=𝐫𝐧`$ (where $`𝐧`$ is the unit outgoing normal vector to $`𝒞`$) is always positive for star-shaped domains. Taking into account this result we can evaluate the norm and its derivative in $`k`$ at value $`k_0=k_\mu +\delta _\mu `$, obtaining

$$f(k_0)\frac{\delta _\mu }{2}\frac{df}{dk}(k_0)+𝒪(\delta _\mu ^4)=0.$$
(11)
This useful expansion, dropping terms of order $`\delta _\mu ^4`$, turns out to be our quantization condition. Then, all the scaling eigenfunctions with eigenvalues close to $`k_0`$ can be found by solving a generalized eigenvalue problem:

$$\left[\frac{dF}{dk}(k_0)\lambda _\mu F(k_0)\right]\xi ^\mu =0.$$
(12)
In this equation and for numerical calculations, the quadratic form $`F`$ associated with $`f`$ can be evaluated in a basis of scaling functions $`\psi _i(k,𝐫);i=1,\mathrm{},N`$ (like plane waves for instance) by means of

$$F_{ij}(k_0)=_𝒞\psi _i(k_0,𝐫)\psi _j(k_0,𝐫)𝑑l/r_n.$$
(13)
The eigenfunctions are $`\varphi _\mu (k,𝐫)=_{i=1}^N\xi _i^\mu \psi _i(k,𝐫)`$, and the eigenvalues can be found as $`k_\mu =k_02/\lambda _\mu `$.