Peculiarities of Chemical Bonding in Crystals of the In-Se System

• Authors: L. Kharkhalis , K. Glukhov , M. Sznajder
• Languages of publication: EN

Abstracts

EN

The investigation of the ab initio band structure and the resulting spatial electron density distribution of the In-Se system in the framework of the density functional theory and the elementary energy bands concept is presented. It gives us reliable information about the valence band structure and peculiarities of the chemical bonding in these crystals. Some regularities in the evolution of the elementary energy bands topology is established, together with the choice of the actual Wyckoff position that is responsible for this topology and, at the same time, for the valence band formation in the InSe, In_2Se_3, In_4Se_3, and In_6Se_7 crystals. The calculated Mulliken charges and the degree of ionicity allow to estimate the character of chemical bonding in these crystals.

Keywords

EN

71.15.Mb; 61.50.Ah; 71.20.Nr

Discipline

• 61.50.Ah: Theory of crystal structure, crystal symmetry; calculations and modeling
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 71.20.Nr: Semiconductor compounds

• Journal: Acta Physica Polonica A
• Year: 2014
• Volume: 126
• Issue: 5
• Pages: 1146-1148

Dates

published

2014-11

Contributors

author

L. Kharkhalis

• Institute of Physics and Chemistry of Solid State, Uzhgorod National University, 54 Voloshin St., 88000 Uzhgorod, Ukraine

author

K. Glukhov

• Institute of Physics and Chemistry of Solid State, Uzhgorod National University, 54 Voloshin St., 88000 Uzhgorod, Ukraine

author

M. Sznajder

• Faculty of Mathematics and Natural Sciences, University of Rzeszów, S. Pigonia 1, 35-959 Rzeszów, Poland

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Identifiers

DOI

10.12693/APhysPolA.126.1146