Data for: Approximate models for the lattice thermal conductivity of alloy thermoelectrics

This online repository provides additional data to accompany the paper:

"Approximate models for the lattice thermal conductivity of alloy thermoelectrics"

J. M. Skelton
Journal of Materials Chemistry C (2021), DOI: 10.1039/D1TC02026A

This article provides a detailed theoretical characterisation of the thermal transport in Pnma SnS and SnSe, and builds on previous work on the Pnma Sn(S,Se) alloy system to develop and benchmarks a series of approximate models for the thermal conductivity of the Sn(S0.1875Se0.8125) alloy. This repository makes available a full set of data from these calculations, including:

* Data for the alloy model;
* Structures;
* Harmonic lattice-dynamics calculations; and
* Anharmonic lattice-dynamics and thermal-conductivity calculations.

The repository also contains sample input files for the Vienna Ab initio Simulation Package (VASP) code.

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.

本在线数据集仓库为配套论文《合金热电材料晶格热导率近似模型》（Approximate models for the lattice thermal conductivity of alloy thermoelectrics）提供补充数据。

该论文作者为J. M. Skelton，发表于《Journal of Materials Chemistry C》（2021年），DOI：10.1039/D1TC02026A。

本文针对Pnma相硫化亚锡（SnS）与硒化亚锡（SnSe）的热输运特性开展了系统性理论表征，并基于此前关于Pnma相Sn(S,Se)合金体系的研究工作，开发并基准测试了一系列适用于Sn(S₀.₁₈₇₅Se₀.₈₁₂₅)合金热导率的近似模型。本仓库公开了上述计算得到的全套数据，具体包括：
* 合金模型相关数据；
* 晶体结构数据；
* 简谐晶格动力学计算数据；以及
* 非简谐晶格动力学与热导率计算数据。

本仓库还包含维也纳从头算模拟包（Vienna Ab initio Simulation Package, VASP）的示例输入文件。

关于本数据集的生成细节，用户可参阅已发表论文及其支撑信息。仓库附带的README文件中提供了文件格式的简要说明与进一步文档的链接。