Data for: Phase stability of the tin monochalcogenides SnS and SnSe: a quasi-harmonic lattice-dynamics study
Description
This repository provides additional data to accompany the paper: "Phase stability of the tin monochalcogenides SnS and SnSe: a quasi-harmonic lattice-dynamics study" I. Pallikara and J. M. Skelton Physical Chemistry Chemical Physics 23, 19219 (2021), DOI: 10.1039/D1CP02597J This article examines the relative stability of the Pnma, Cmcm, rocksalt and pi-Cubic phases of the tin chalcogenides SnS and SnSe with respect to pressure and temperature. This repository makes available raw data from these calculations, including: * Quasi-harmonic phonon calculations and derived finite-temperature properties; * Transition-state searches between the rocksalt and pi-Cubic phases using the nudged elastic-band (NEB) method; and * Electronic density of states (DoS) and band structures. For details of how this data was generated, users 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.
Files
Institutions
Categories
Funding
UK Research and Innovation
MR/T043121/1
Engineering and Physical Sciences Research Council
EP/L000202
Engineering and Physical Sciences Research Council
EP/R029431
Engineering and Physical Sciences Research Council
EP/T022213
Partnership for Advanced Computing in Europe AISBL
15DECI0404/QTProp