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Elementary energy bands concept, band structure, and peculiarities of bonding in β‐InSe crystal
Author(s) -
Glukhov K. E.,
Tovstyuk N. K.
Publication year - 2010
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200945440
Subject(s) - electronic band structure , charge density , van der waals force , band gap , ab initio , crystal (programming language) , condensed matter physics , density of states , crystal structure , molecular physics , electron density , hexagonal crystal system , valence (chemistry) , atomic physics , materials science , electron , chemistry , physics , crystallography , quantum mechanics , molecule , computer science , programming language
The elementary energy bands concept together with the analysis of the Davydov‐like splitting were applied for the first time for investigation of energy band structure and spatial electron density distribution in hexagonal crystals. This approach was used for consideration of the valence band states and for determination of peculiarities of the spatial charge density distribution in the unit cell of the layered β‐InSe crystal. It was established that the valence charge density can be located in the so‐called Van‐der‐Waals space. Conclusions following from the elementary energy bands concept were confirmed by the ab initio calculations of the band structure of β‐InSe.