Data for: Phase stability of the tin monochalcogenides SnS and SnSe: a quasi-harmonic lattice-dynamics study
2023
- 2,118Usage
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Example: if you select the 1-year option for an article published in 2019 and a metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019. If you select the 3-year option for the same article published in 2019 and the metric category shows 90%, that means that the article or review is performing better than 90% of the other articles/reviews published in that journal in 2019, 2018 and 2017.
Citation Benchmarking is provided by Scopus and SciVal and is different from the metrics context provided by PlumX Metrics.
Metrics Details
- Usage2,118
- Downloads2,018
- 2,018
- Views100
Dataset 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.
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