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The Electronic Structure of the Alkaline‐Earth Oxides. I. The Differences between MgO and LiF, NaF Electronic Structures
Author(s) -
Lobatch V. A.,
Kulyabin B. E.,
Zhukov V. P.,
Medvedeva N. I.
Publication year - 1990
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.2221580123
Subject(s) - alkaline earth metal , charge density , ionic bonding , electron , electronic structure , atomic physics , ionic radius , materials science , electronic band structure , electron density , charge (physics) , boundary (topology) , alkali metal , molecular physics , ion , chemistry , condensed matter physics , physics , organic chemistry , quantum mechanics , mathematical analysis , mathematics
The energy band structures of MgO, LiF, and NaF are calculated by the LMTO method with a set of different atomic spheres radii. It is shown that MgO is distinct from fluorides in that a pure ionic charge distribution is not achieved. Such a behaviour of the electron density is explained by the presence of a potential barier inside the oxygen atomic sphere near its boundary. As a consequence the charge configuration of MgO is suggested to be close to Mg 2+ O − plus one electron distributed in the interionic region.