Ab-initio calculations of the electronic structure and cohesive properties of the orthorhombic oxynitrides X2N2O (X = C, Si, Ge)

被引：0

作者：

Ivanovskii, AL ^{[1
]}

Medvedeva, NI

Kontsevoi, OY

Shveikin, GP

机构：

[1] Inst Solid State Chem, Ekaterinburg 620219, Russia

[2] Northwestern Univ, Dept Phys & Astron, Evanston, IL 60208 USA

来源：

PHYSICA STATUS SOLIDI B-BASIC RESEARCH | 2000年 / 221卷 / 02期

关键词：

D O I：

10.1002/1521-3951(200010)221:2<647::AID-PSSB647>3.0.CO;2-B

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The full-potential LMTO method was used fur the investigation of the electronic structure and chemical bonding of the silicon, germanium and hypothetical carbon oxynitrides. The isovalent substitution of Si by C allows to compare the role of Si and C in the processes of chemical bonding and cohesive properties it was shown that doping by carbon may lead to stronger covalent bonding and therefore the new ceramic materials based on the Si-C-Al-O-N system can have improved mechanical characteristics.

引用

页码：647 / 655

页数：9

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