A density functional study on the electronic structures of TiN solid

被引：0

作者：

Li, JQ ^{[1
]}

Zhang, YF

机构：

[1] Fuzhou Univ, Dept Chem, Fujian 350002, Peoples R China

[2] Fuzhou Univ, State Key Lab Struct Chem, Fujian 350002, Peoples R China

来源：

CHINESE JOURNAL OF CHEMISTRY | 2000年 / 18卷 / 03期

关键词：

transition metal mononitrides; density functional theory; band structure; density of state (DOS); surface states; elastic constants;

D O I：

暂无

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The electronic structures of TiN bulk have been studied by using different theoretical formalisms, and the DFT method, especially the BLYP method can produce reasonable results. The band structure of TiN(001) surface is also investigated and two cr type surface states are presented in our results. The state located at 2.9 eV below E-F in angle resolved photoemission in (ARPES) is wed reproduced in this work, which consists essentially of 2p(z) orbital of surface N atom. Another surface state is associated with the bands originated from 3d orbital of surface Ti atom. Furthermore, the elastic constants of TiN are also calculated by using BLYP method.

引用

页码：286 / 293

页数：8

共 27 条

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