The conduction bands of MgO, MgS and HfO2

被引：45

作者：

de Boer, PK ^{[1
]}

de Groot, RA ^{[1
]}

机构：

[1] Catholic Univ Nijmegen, Mat Res Inst, NL-6525 ED Nijmegen, Netherlands

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1998年 / 10卷 / 45期

关键词：

D O I：

10.1088/0953-8984/10/45/011

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Electronic structure calculations for MgO, MgS and HfO2 are reported. It is shown that the conduction bands of MgO and MOS have predominantly anion character, contrary to the common picture of the conduction band being derived from cation states. In transition metal oxides, unoccupied anion:states are less important due to the presence of metal d states. The anion states are, however, still not negligible for a correct description of the conduction band, as will be shown for HfO2.

引用

页码：10241 / 10248

页数：8

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