Атомистическое моделирование решеточных свойств SnSe
نویسندگان
چکیده
We have performed a set of ab initio calculations the ground state energy as function volume, elastic properties, and phonon spectra tin selenide in its various crystalline modifications. Based on obtained data set, potential interatomic interaction SnSe is constructed using atomic cluster expansion (ACE) method. The further used to study temperature dependences thermal properties framework quasi-harmonic approximation.
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UT-Battelle, LLC under Contract No. DE-AC0500OR22725 with the U.S. Department of Energy. The United States Government retains and the publisher, by accepting the article for publication, acknowledges that the United States Government retains a non-exclusive, paid-up, irrevocable, world-wide license to publish or reproduce the published form of this manuscript, or allow others to do so, for Unit...
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ژورنال
عنوان ژورنال: Fizika i tehnika poluprovodnikov
سال: 2021
ISSN: ['0015-3222', '1726-7315']
DOI: https://doi.org/10.21883/ftp.2021.12.51698.13