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The Electronic Structure of the Alkaline‐Earth Oxides. V. Peculiarities of the Hole‐Trapping in NaF and MgO
Author(s) -
Lobatch V. A.,
Rubin I. R.,
Lushnikov P. V.
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.2221610219
Subject(s) - trapping , ionic bonding , delocalized electron , cluster (spacecraft) , alkaline earth metal , oxide , ion , materials science , perpendicular , chemistry , atomic physics , chemical physics , molecular physics , crystallography , alkali metal , condensed matter physics , physics , geometry , ecology , organic chemistry , computer science , biology , programming language , mathematics , metallurgy
Calculations are made for clusters simulating the V k ‐center in NaF and a hypothetic self‐trapped hole in MgO within the embedded cluster approach. The “non‐ionic” charge configuration of MgO, described earlier, is analysed as a possible cause of the absence of the hole self‐trapping manifestations in the oxide according to the mechanism known for NaF. Due to the delocalization of oxygen 2p‐states the hole orbital is oriented, in contrast to NaF, perpendicularly to the 2‐anion quasi‐molecule axis, while the hole state itself lies close to the top of the potential barrier bonding this state.