CALCULATED ENERGY-BAND STRUCTURES AND CHEMICAL BONDING IN TITANIUM AND VANADIUM CARBIDES, NITRIDES AND OXIDES

被引：145

作者：

ZHUKOV, VP ^{[1
]}

GUBANOV, VA ^{[1
]}

JEPSEN, O ^{[1
]}

CHRISTENSEN, NE ^{[1
]}

ANDERSEN, OK ^{[1
]}

机构：

[1] URAL SCI CTR,INST CHEM,SVERDLOVSK,USSR

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 1988年 / 49卷 / 07期

关键词：

BAND STRUCTURE - CARBIDES - Structure - NITRIDES - Structure - OXIDES - Structure - VANADIUM COMPOUNDS - Structure;

D O I：

10.1016/0022-3697(88)90037-6

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The energy-band structures of TiC//x, TiN//x, TiO//x, VC//x, VN//x and VO//x, for x equals 1. 0 and 0. 75 have been calculated self-consistently by the LMTO-ASA method. The equilibrium lattice constants, the bulk moduli, the cohesive energies, and the energies of vacancy formation have been determined. The available experimental data for the bulk moduli, cohesive energies and some electromagnetic data (Hall effect, magnetic susceptibility, thermopower) have been analyzed on the basis of the calculated results.

引用

页码：841 / 849

页数：9

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