The Effect of Pressure on Anisotropic Elastic Properties of SbSeI: DFT Calculation

Authors : Tahsin ÖZER

Pages : 18-26

Doi:10.7240/jeps.1141264

View : 9 | Download : 10

Publication Date : 2023-03-30

Article Type : Research Paper

Abstract :The mechanical and elastic properties of SbSeI compound under hydrostatic pressure of 0-40 kBar were investigated for the first time. Quantum Espresso software insert ignore into journalissuearticles values(QE); was used for all calculations. Elastic constants insert ignore into journalissuearticles values(Cij); were calculated using the ElaStic package distributed with the QE software and using the energy calculation method in this package. According to the elastic constants obtained, the SbSeI compound was found to be mechanically stable. The results obtained at ambient pressure were found to be in perfect agreement with the literature data. Mechanical properties insert ignore into journalissuearticles values(bulk modulus, shear modulus, Young\`s modulus, and Poisson’s ratio);, anisotropy, linear compressibility, Debye temperatures, Vickers hardness, and minimum thermal conductivity of the SbSeI compound were calculated using these constants. As a result of the calculations, it was seen that the SbSeI compound is a soft insert ignore into journalissuearticles values(Vickers hardness < 10 GPa); and anisotropic material.
Keywords : SbSeI, Pressure effect, Quantum Espresso, mekanik özellikler