Data for: Lattice dynamics of Pnma Sn[S(1-x)Se(x)] solid solutions: energetics, phonon spectra and thermal transport

Published: 13-07-2020| Version 1 | DOI: 10.17632/m34bnmpkpx.1
Contributor:
Jonathan Skelton

Description

This repository provides additional data to accompany the paper: "Lattice dynamics of Pnma Sn[S(1-x)Se(x)] solid solutions: energetics, phonon spectra and thermal transport" J. M. Skelton, Journal of Physics: Energy 2, 025006 (2020), DOI: 10.1088/2515-7655/ab7839 This article examines the effect of alloying on the energetics, lattice dynamics and thermal transport of Pnma Sn[S,Se] solid solutions. This repository makes available a full set of lattice-dynamics calculations on ~1,300 structures across nine compositions, including: * Calculated phonon density of states (DoS) curves; * Unfolded band dispersions; * Thermodynamic functions; * Group velocities; and * Two-phonon joint density of states (JDoS) functions. In addition, the thermodynamically averaged DoS curves, unfolded dispersions, group velocities and JDoS functions discussed in the paper, calculated based on a 900 K formation temperature, are also provided. Finally, the repository also contains input files used for the calculations, including files for the Vienna Ab initio Simulation Package (VASP) and Phonopy codes. For details of how this data was generated, viewers are referred to the published article and supporting information. Brief details of file formats and links to further documentation are given in the included README file.