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

Transactions of Nonferrous Metals Society of China (English Edition)

Volumn 20, Issue 5, 2010, Pages 857-862

  FANG, Li hong ^a   WANG, Li ^b   GONG, Jian hong ^b   DAI, Hong shang ^a   MIAO, De zhuang ^a  

^a SHANDONG UNIVERSITY   (China)

^b SHANDONG UNIVERSITY   (China)

Author keywords

charge transfer; first principles; structural relaxation; TiC

Indexed keywords

CHEMICAL BONDS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; TITANIUM CARBIDE;

BULK PROPERTIES; CHARGE DEPLETION; COVALENT BONDING; FIRST PRINCIPLES; FIRST-PRINCIPLES STUDY; INTERLAYER REGIONS; STRUCTURAL AND ELECTRONIC PROPERTIES; TOTAL-ENERGY PSEUDOPOTENTIAL METHODS;

TITANIUM COMPOUNDS;

EID: 85097346956     PISSN: 10036326     EISSN: 22103384     Source Type: Journal    
DOI: 10.1016/S1003-6326(09)60226-0     Document Type: Article

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