Electron structure of the equilibrium and metastable phases in superionic Li₂SiS₃

• Published in: Semiconductor Physics Quantum Electronics & Optoelectronics
• Date: 2013
• Main Authors: Bletskan, D.I., Vakulchak, V.V., Glukhov, K.E., Mykaylо, O.A.
• Format: Article
• Language: English
• Published: Інститут фізики напівпровідників імені В.Є. Лашкарьова НАН України 2013
• Online Access: https://nasplib.isofts.kiev.ua/handle/123456789/117667
• Journal Title: Digital Library of Periodicals of National Academy of Sciences of Ukraine
• Cite this: Electron structure of the equilibrium and metastable phases in superionic Li₂SiS₃ / D.I. Bletskan, V.V. Vakulchak, K.E. Glukhov, O.A. Mykaylо // Semiconductor Physics Quantum Electronics & Optoelectronics. — 2013. — Т. 16, № 1. — С. 48-54. — Бібліогр.: 28 назв. — англ.

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.