First-principles study of bulk and (001) surface of TiC

被引：1

作者：

房立红 ^{[1
]}

王丽 ^{[2
]}

宫建红 ^{[2
]}

戴洪尚 ^{[1
]}

苗德壮 ^{[1
]}

机构：

[1] Key Laboratory of Liquid Structure and Heredity of Materials,Ministry of Education,Shandong University

[2] School of Mechanical and Electronic Engineering,Shandong University at Weihai

来源：

TransactionsofNonferrousMetalsSocietyofChina | 2010年 / 20卷 / 05期

关键词：

first-principles; TiC; charge transfer; structural relaxation;

D O I：

暂无

中图分类号：

TB303 [材料结构及物理性质];

学科分类号：

0805 ; 080502 ;

摘要：

The structural and electronic properties of bulk and (001) plane of TiC were investigated by the first-principles total-energy pseudopotential method based on density functional theory.The calculated bulk properties indicate that bonding nature in TiC is a combination of ionicity,covalency and metallicity,in which the Ti-C covalent bonding is the predominate one.The calculated results of structural relaxation and surface energy for TiC(001) slab indicate that slab with 7 layers shows bulk-like characteristic interiors,and the changes of slab occur on the outmost three layers,which shows that the relaxation only influences the top three layers.Meanwhile,the strong Ti-C covalent bonding can be found in the distribution of charge density on the (110) and (001) planes.Ti-C covalent bonding is enhanced by the charge depletion and accumulation in the vacuum and the interlayer region between top two atomic layers.

引用

页码：857 / 862

页数：6