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Semiconductor Physics, Quantum Electronics & Optoelectronics. 2013. V. 16, N 1. P. 048-054.
Electron structure of the equilibrium and metastable phases
in superionic Li2SiS3
Uzhhorod National University, Physics Faculty, 46, Pidhirna str. 88000 Uzhhorod, Ukraine
Phone/fax: +38(031)-223-73-67; e-mail: crystal_lab457@yahoo.com
Abstract. The calculations of a band structure E(k), the total N(E) and partial densities of electron states, as well as spatial distribution of the valence charge ρ(r) for the equilibrium (e) and metastable (m) phases of superionic Li2SiS3 were performed in a local approximation of the density functional theory (DFT) from the first principles for pseudopotentials in the basis of numerical pseudoatomic orbitals. The total density of states in the valence band calculated all over the Brillouin zone for both crystalline phases Li2SiS3 was compared to the experimental X-ray photoelectron spectra of the equilibrium, metastable and glassy phases. It is a good agreement between the calculation and experimental results for all bands of crystalline and glassy phases. Keywords: superionics, lithium silicon sulfide, band structure, density of states, electron charge density map.
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