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Band Structure and Mechanical Properties of Orthorhombic LiAlS2 Crystal
Russian version
Duginova E.B. 1, Basalaev Yu.M. 1,2, Kravchenko N.G. 3, Duginov E.V. 1
1T.F. Gorbachev Kuzbass State Technical University, Kemerovo, Russia
2Russian State Agrarian University Moscow Timiryazev Agricultural Academy, Moscow, Russia
3Kemerovo State University, Kemerovo, Russia
Email: kit.katy@mail.ru, ymbas@mail.ru
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For the first time, the equilibrium lattice parameters for the orthorhombic LiAlS2 crystal have been obtained using density functional theory methods. The energy band structure of the crystal and its sublattices have been calculated, and plots of the density of states and maps of the deformation charge density of valence electrons have been constructed. Using the PBE functional and a full-valence basis set, the band gap width Eg=4.58 eV has been calculated. The elastic properties of the crystal have been studied, and the values of the optical lattice vibration frequencies have been found. A comparison of the band spectra of the tetragonal and orthorhombic LiAlS2 crystals has been carried out. Keywords: lithium aluminum disulfide, LiAlS2, band structure.
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