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

页码：647 / 660

页数：14

共 26 条

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