Valence band structures of titanium nitride and titanium carbide calculated with chemically complete clusters

被引：19

作者：

Song, B

Nakamatsu, H

Sekine, R

Mukoyama, T

Taniguchi, K

机构：

[1] Osaka Electrocommun Univ, Div Elect & Appl Phys, Neyagawa, Osaka 5728530, Japan

[2] Kyoto Univ, Inst Chem Res, Kyoto 6110011, Japan

[3] Shizuoka Univ, Dept Chem, Shizuoka 4228529, Japan

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1998年 / 10卷 / 42期

关键词：

D O I：

10.1088/0953-8984/10/42/010

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Valence band structures of TiN and TiC have been calculated by the DV-X, cluster method. A chemically complete duster TrX6Ti12Ti6 (X = N or C) is used to improve termination of the cluster and electroneutrality of the Ti-N and Ti-C stoichiometric pairs. Density of states for the valence band, theoretical Ti L-3, Ti K and X K x-ray emission spectra for TiN and TiC are presented and are in good agreement with the experimental ones. Interaction between the metal and non-metal atoms is discussed. Experimental Ti L3 x-ray emission spectra for TiN and TiC have also been obtained in the present work, using monochromatized synchrotron radiation.

引用

页码：9443 / 9454

页数：12

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