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.
Translated title of the contributionATOMISTIC SIMULATION OF THE LATTICE PROPERTIES OF SNSE
Original languageRussian
Pages (from-to)1149-1155
Number of pages7
JournalФизика и техника полупроводников
Volume55
Issue number12
DOIs
Publication statusPublished - 2021

    GRNTI

  • 29.00.00 PHYSICS

    Level of Research Output

  • VAK List
  • Russian Science Citation Index

ID: 23910420