Catalog of phonon emergent particles and chiral phonons: Symmetry-based classification and materials database investigation

Abstract

Chirality and topology are fundamental and ubiquitous in nature. Symmetry has proven to be a powerful tool for predicting topological phonons. However, to date, topological phonon emergent particles (EMPs) have not been systematically cataloged in material databases. Moreover, traditional symmetry methods are often inadequate for predicting chiral phonons, because realistic calculations can yield negative results even when symmetry analysis permits phonon chirality. Here, we first establish a complete symmetry-based classification: given any space group and Wyckoff positions (WYPOs) occupied by atoms, the number of occurrences of all (co-)irreducible representations ((co-)irreps) (that can host EMPs) can be unambiguously known without omission prior to expensive and parameter-dependent calculation. Moreover, whether a phonon mode (belonging to one (co-)irrep) is chiral can also be determined from the occupied WYPOs. We then perform a materials database investigation identifying over 25 million EMPs at high-symmetry points and along high-symmetry lines and computing the concrete value of phonon angular momentum for each mode. We demonstrate two main applications: identifying ideal materials with surface chirality momentum locking and identifying materials with giant phonon magnetic moment. All computational data are compiled into a website: http://phonon.nju.edu.cn, which is expected to stimulate future studies on topological and chiral phonons.