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Electronic Structure and Optical Properties of Mgo Band Structure Calculation and Cluster Model
Author(s) -
Stepanyuk V. S.,
Szász A.,
Grigorenko B. L.,
Farberovich O. V.,
Katsnelson A. A.
Publication year - 1989
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.2221550116
Subject(s) - cluster (spacecraft) , electronic structure , electronic band structure , permittivity , materials science , band gap , density functional theory , condensed matter physics , symmetry (geometry) , chemistry , dielectric , physics , computational chemistry , optoelectronics , mathematics , computer science , programming language , geometry
The electronic structure of MgO is calculated in the framework of local‐density theory using the LAPW resp. cluster X α ‐SW method. The results of an improved permittivity calculation is compared with optical measurements, yielding good agreement. The effect of pressure on the electronic structure is studied for NaCl symmetry. It is found that the direct gap becomes indirect already for a compression of V/V 0 = 0.9.