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The Electronic Energy Bands of RbNO 3 at the Γ‐Point at 461 K
Author(s) -
ElDib A. M.,
Hassan H. F.,
Mohammed M. A.,
Gabber A. A.
Publication year - 1995
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.2221870239
Subject(s) - linear combination of atomic orbitals , ion , charge (physics) , atomic physics , energy (signal processing) , point particle , population , point (geometry) , molecule , chemistry , physics , molecular physics , molecular orbital , quantum mechanics , mathematics , geometry , demography , sociology
A semiempirical self‐consistent charge LCAO method is used to calculate the electronic energy bands of the cubic phase of RbNO 3 at 461 K at the Γ‐point. The energy levels of the hypothetical „RbNO 3 ” molecule and the NO 3 − ion are also calculated. The population densities, overlap charges, and effective charges on atoms are studied. The effect of the first‐ and second‐nearest neighbours is considered in these calculations.