标题:First-principles study of bulk and (001) surface of TiC
作者:Fang Li-hong; Wang Li; Gong Jian-hong; Dai Hong-shang; Miao De-zhuang
作者机构:[Fang Li-hong; Dai Hong-shang; Miao De-zhuang] Shandong Univ, Minist Educ, Key Lab Liquid Struct & Hered Mat, Jinan 250061, Peoples R China.; [Wang 更多
通讯作者:Wang, L
通讯作者地址:[Wang, L]Shandong Univ, Minist Educ, Key Lab Liquid Struct & Hered Mat, Jinan 250061, Peoples R China.
来源:TRANSACTIONS OF NONFERROUS METALS SOCIETY OF CHINA
出版年:2010
卷:20
期:5
页码:857-862
DOI:10.1016/S1003-6326(09)60226-0
关键词:first-principles; TiC; charge transfer; structural relaxation
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.
收录类别:SCIE
WOS核心被引频次:15
资源类型:期刊论文
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