THE ELECTRONIC-STRUCTURE OF THE ALKALINE-EARTH OXIDES .5. PECULIARITIES OF THE HOLE-TRAPPING IN NAF AND MGO2

被引:6
作者
LOBATCH, VA
RUBIN, IR
LUSHNIKOV, PV
机构
[1] Ural Polytechnical Institute, Department of Experimental Physics
来源
PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 1990年 / 161卷 / 02期
关键词
D O I
10.1002/pssb.2221610219
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
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.
引用
收藏
页码:647 / 660
页数:14
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