Can one hear the shape of a crystal?

TL;DR

This paper investigates whether different crystal structures can have identical vibrational spectra, extending the famous 'hear the shape of a drum' problem to crystals with multiple particles per unit cell across various dimensions.

Contribution

It introduces a rigorous numerical algorithm to identify minimal multi-particle bases of isospectral crystals and conjectures minimal particle counts for dimensions one to three.

Findings

Identified isospectral 4-, 3-, and 2-particle bases in 1D, 2D, and 3D.

Proved some isospectral crystals share identical pair distribution functions.

Conjectured minimal particle counts for isospectrality in different dimensions.

Abstract

Isospectrality is a general fundamental concept often involving whether various operators can have identical spectra, i.e., the same set of eigenvalues. In the context of the Laplacian operator, the famous question ``Can one hear the shape of a drum?'' concerns whether different shaped drums can have the same vibrational modes. The isospectrality of a lattice in $d$-dimensional Euclidean space $\mathbb{R}^d$ is a tantamount to whether it is uniquely determined by its theta series, i.e., the radial distribution function $g_2(r)$. While much is known about the isospectrality of Bravais lattices across dimensions, little is known about this question of more general crystal (periodic) structures with an $n$-particle basis ($n \ge 2$). Here, we ask, What is $n_{\text{min}}(d)$, the minimum value of $n$ for inequivalent (i.e., unrelated by isometric symmetries) crystals with the same theta function in space dimension $d$? To answer these questions, we use rigorous methods as well as a precise numerical algorithm that enables us to determine the minimum multi-particle basis of inequivalent isospectral crystals. Our algorithm identifies isospectral 4-, 3- and 2-particle bases in one, two and three spatial dimensions, respectively. For many of these isospectral crystals, we rigorously show that they indeed possess identical $g_2(r)$ up to infinite $r$. Based on our analyses, we conjecture that $n_{\text{min}}(d) = 4, 3, 2$ for $d = 1, 2, 3$, respectively. The identification of isospectral crystals enables one to study the degeneracy of the ground-state under the action of isotropic pair potentials.