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