标题:First-principles study of bulk and (001) surface of TiC
作者:房立红;王丽;宫建红;戴洪尚;苗德壮;
作者机构:[房立红;王丽;宫建红;戴洪尚;苗德壮]Key Laboratory of Liquid Structure and Heredity of Materials,Ministry of Education,Shandong University;[房立红;王丽; 更多
来源:Transactions of Nonferrous Metals Society of China
出版年:2010
期:05
页码:857-862
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 metal...
资源类型:期刊论文
原文链接:http://kns.cnki.net/kns/detail/detail.aspx?FileName=ZYSY201005024&DbName=CJFQ2010
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