The Electronic Structure of the Alkaline‐Earth Oxides. I. The Differences between MgO and LiF, NaF Electronic Structures | Zendy

Lobatch V. A. | Zendy; Kulyabin B. E. | Zendy; Zhukov V. P. | Zendy; Medvedeva N. I. | Zendy

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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.

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