Valence electronic structure of tantalum carbide and nitride

被引：7

作者：

Fan ChangZeng ^{[1
]}

Sun LiLing

Wei ZunJie

Ma MingZhen

Liu RiPing

Zeng SongYan

Wang WenKui

机构：

[1] Harbin Inst Technol, Dept Mat Sci & Engn, Harbin 150001, Peoples R China

[2] Chinese Acad Sci, Inst Phys, Natl Lab Superconduct, Beijing 100080, Peoples R China

[3] Yanshan Univ, Natl Key Lab Metastable Mat Sci & Tech, Qingdao 066004, Peoples R China

来源：

SCIENCE IN CHINA SERIES G-PHYSICS MECHANICS & ASTRONOMY | 2007年 / 50卷 / 06期

基金：

中国国家自然科学基金;

关键词：

TaC; TaN; valence electronic structure; ionicity;

D O I：

10.1007/s11433-007-0078-y

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The valence electronic structures of tantalum carbide (TaC) and tantalum nitride (TaN) are studied by using the empirical electronic theory (EET). The results reveal that the bonds of these compounds have covalent, metallic and ionic characters. For a quantitative analysis of the relative strength of these components, their ionicities have been calculated by implanting the results of EET to the PVL model. It has been found that the ionicity of tantalum carbide is smaller than that of tantalum nitride. The EET results also reveal that the covalent electronic number of the strongest bond in the former is larger than that of the latter. All these suggest that the covalent bond of TaC is stronger than that of TaN, which coincides to that deduced from the first-principles method.

引用

页码：737 / 741

页数：5

共 31 条

[1] Formation of tantalum nitride films by rapid thermal processing [J].

Angelkort, C ;

Berendes, A ;

Lewalter, H ;

Bock, W ;

Kolbesen, BO .

THIN SOLID FILMS, 2003, 437 (1-2) :108-115

[2] Hard superconducting nitrides [J].

Chen, XJ ;

Struzhkin, VV ;

Wu, ZG ;

Somayazulu, M ;

Qian, J ;

Kung, S ;

Christensen, AN ;

Zhao, YS ;

Cohen, RE ;

Mao, HK ;

Hemley, RJ .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2005, 102 (09) :3198-3201

[3] Valence electronic structure and cohesive property of a binary noble metal nitride [J].

Fan, CZ ;

Sun, LL ;

Zhang, J ;

Jia, YZ ;

Zhang, LY ;

Wei, ZJ ;

Ma, MZ ;

Liu, RP ;

Zeng, SY ;

Wang, WK .

CHINESE SCIENCE BULLETIN, 2005, 50 (11) :1079-1082

[4] Transition metals and their carbides and nitrides:: Trends in electronic and structural properties [J].

Grossman, JC ;

Mizel, A ;

Côté, M ;

Cohen, ML ;

Louie, SG .

PHYSICAL REVIEW B, 1999, 60 (09) :6343-6347

[5] Calculation of magnetic properties and analysis of valence electronic structures of LaT13-xAlx (T=Fe, Co) compounds [J].

Guo, YQ ;

Yu, RH ;

Zhang, RL ;

Zhang, XH ;

Tao, K .

JOURNAL OF PHYSICAL CHEMISTRY B, 1998, 102 (01) :9-16

[6] Electronic mechanism of hardness enhancement in transition-metal carbonitrides [J].

Jhi, SH ;

Ihm, J ;

Louie, SG ;

Cohen, ML .

NATURE, 1999, 399 (6732) :132-134

[7]

Krajewski A, 1998, CRYST RES TECHNOL, V33, P341, DOI 10.1002/(SICI)1521-4079(1998)33:3<341::AID-CRAT341>3.0.CO

[8]

2-I

[9] X-ray transitions for studying the electronic structure of 5d metals -: art. no. 073108 [J].

Kurmaev, EZ ;

Moewes, A ;

Pchelkina, ZV ;

Nekrasvo, IA ;

Rempel, AA ;

Ederer, DL .

PHYSICAL REVIEW B, 2001, 64 (07) :731081-731082

[10] BOND SUSCEPTIBILITIES AND IONICITIES IN COMPLEX CRYSTAL-STRUCTURES [J].

LEVINE, BF .

JOURNAL OF CHEMICAL PHYSICS, 1973, 59 (03) :1463-1486

← 1 2 3 4 →