Simphony: A full tight-binding package for lattice vibrations and topological phonon analysis

TL;DR

Simphony is an open-source software for analyzing lattice vibrations and topological properties of materials, capable of handling polar insulators and providing comprehensive phonon topology analysis tools.

Contribution

It introduces a novel tight-binding package specifically designed for phonon topology analysis, including polar interactions, filling a gap in existing electronic topology tools.

Findings

Enables classification of phonon topology in various materials.

Supports analysis of polar insulators with long-range interactions.

Provides tools like Wilson loops and Weyl node detection for phonons.

Abstract

Simphony is an open-source software package designed for the topological analysis of lattice vibrations based on Wannier tight-binding models. Its primary function is to classify the topology of novel materials by computing bulk and slab phonon band structures, extracting phonon surface spectra, and providing analysis tools such as Wilson loop calculations and Weyl node detection. The workflow is analogous to that of established electronic topology codes like Wannier90 and WannierTools. It also incorporates long-range polar interactions during the wannierization process, making Simphony one of the first tools capable of diagnosing topology in polar insulators.