THE ELECTRONIC-STRUCTURE OF THE ALKALINE-EARTH OXIDES .1. THE DIFFERENCES BETWEEN MGO AND LIF, NAF ELECTRONIC-STRUCTURES

被引：16

作者：

LOBATCH, VA ^{[1
]}

KULYABIN, BE ^{[1
]}

ZHUKOV, VP ^{[1
]}

MEDVEDEVA, NI ^{[1
]}

机构：

[1] ACAD SCI USSR, INST CHEM, SVERDLOVSK, USSR

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 1990年 / 158卷 / 01期

关键词：

D O I：

10.1002/pssb.2221580123

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

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 Mg2+O− plus one electron distributed in the interionic region. Copyright © 1990 WILEY‐VCH Verlag GmbH & Co. KGaA

引用

页码：239 / 248

页数：10

共 36 条

[31] SELF-CONSISTENT ELECTRONIC-STRUCTURES OF MGO AND SRO [J].