Physics of Phonons in Systems with Approximate Screw Symmetry

TL;DR

This paper investigates phonon properties in crystals with approximate screw symmetries, introducing a method to extract pseudoangular momentum quantum numbers from phonon eigenvectors, revealing new physical phenomena in such systems.

Contribution

It proposes a novel approach to determine pseudoangular momentum of phonons in systems with approximate screw symmetry, extending understanding beyond exact symmetry cases.

Findings

Method to extract pseudoangular momentum from phonon eigenvectors.

Application of the method to first-principles calculations on candidate materials.

Identification of unique phonon behaviors due to approximate screw symmetry.

Abstract

Properties of systems with exact n-fold screw symmetry (n=2, 3, 4, 6) have been well studied because they can be understood in terms of space groups. On the other hand, existence of materials with approximate screw symmetries, such as 7-fold and 10-fold screw symmetries, has been predicted. In this paper, we study properties of phonons in crystals with approximate screw symmetries, which will lead to unique and new physical phenomena. In a crystal with an approximate screw symmetry, we propose a method to extract information of pseudoangular momentum of phonons, which is a quantum number characterizing the properties of phonon modes under screw symmetry, based on the fact that the information of the quantum numbers defined under exact screw symmetry partially remains in the eigenvectors of approximate screw symmetric systems. As a preparation, we study a one-dimensional crystal with partially broken translation symmetry to have an enlarged unit cell, and we show how to extract information of a quantum number corresponding to the pseudoangular momentum, by studying a relative phase between neighboring atoms. We also extend this method to systems with an approximate screw symmetry, and discuss properties of the pseudoangular momentum. We apply this method to results of our first-principle calculations on candidate materials with an approximate translational symmetry or with an approximate screw symmetry, and show how this approximate symmetry is reflected in the phonon wavefunctions.