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The Electronic Structure of MgO II. Results of Calculations
Author(s) -
Abarenkov I. V.,
Antonova I. M.
Publication year - 1979
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.2220930137
Subject(s) - compressibility , lattice constant , electronic structure , atomic orbital , materials science , crystal structure , lattice (music) , condensed matter physics , constant (computer programming) , thermodynamics , computational chemistry , chemistry , crystallography , physics , quantum mechanics , computer science , electron , diffraction , acoustics , programming language
The method proposed in a previous paper is applied to the calculation of electronic structure of MgO. The first and the second nighbours are taken into account and well localized crystal orbitals of O 2− are obtained. The results for the lattice constant, cohesive energy, and compressibility are in good agreement with the experiment.