Open AccessАтомистическое моделирование решеточных свойств SnSe
Author(s) -
А. Н. Филанович,
Ю.В. Лысогорский,
А. А. Повзнер
Publication year - 2021
Publication title -
fizika i tehnika poluprovodnikov
Language(s) - English
Resource type - Journals
eISSN - 1726-7315
pISSN - 0015-3222
DOI - 10.21883/ftp.2021.12.51698.13
Subject(s) - phonon , interatomic potential , ab initio , tin , selenide , materials science , cluster (spacecraft) , basis set , ground state , condensed matter physics , ab initio quantum chemistry methods , molecular physics , atomic physics , chemistry , computational chemistry , physics , molecule , quantum mechanics , density functional theory , selenium , molecular dynamics , computer science , metallurgy , programming language
We have performed a set of ab initio calculations of the ground state energy as a function of volume, elastic properties, and phonon spectra of tin selenide in its various crystalline modifications. Based on the obtained data set, the potential of interatomic interaction of SnSe is constructed using the atomic cluster expansion (ACE) method. The potential is further used to study the temperature dependences of thermal and elastic properties of SnSe in the framework of quasi-harmonic approximation.