Structural, elastic and electronic properties of transition metal carbides TMC (TM=Ti, Zr, Hf and Ta) from first-principles calculations

Solid State Communications

Volumn 151, Issue 8, 2011, Pages 602-606

  Li, Hui ^a   Zhang, Litong ^a   Zeng, Qingfeng ^a   Guan, Kang ^a   Li, Kaiyuan ^a   Ren, Haitao ^a   Liu, Shanhua ^a   Cheng, Laifei ^a  

^a NORTHWESTERN POLYTECHNICAL UNIVERSITY   (China)

Author keywords

A. Transition metal carbides; D. Elastic properties; D. Electronic properties; E. First principles

Indexed keywords

BONDING BEHAVIOR; BULK MODULUS; CUBIC STRUCTURE; D. ELASTIC PROPERTIES; D. ELECTRONIC PROPERTIES; ELASTIC PROPERTIES; ELECTRON CHARGE DENSITY; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL DATA; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; MECHANICALLY STABLE; MULLIKEN POPULATION ANALYSIS; PLANE-WAVE PSEUDOPOTENTIAL METHOD; POISSON'S RATIO; SHEAR MODULUS; THEORETICAL CALCULATIONS; TRANSITION METAL CARBIDE; YOUNG'S MODULUS;

CALCULATIONS; ELASTIC MODULI; ELASTICITY; ELECTRONIC DENSITY OF STATES; HAFNIUM; POISSON RATIO; POPULATION STATISTICS; SODIUM CHLORIDE; STRONTIUM COMPOUNDS; TANTALUM; TANTALUM CARBIDE; TITANIUM CARBIDE; ZIRCONIUM; ZIRCONIUM COMPOUNDS;

ELECTRONIC PROPERTIES;

EID: 79952532722     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssc.2011.02.005     Document Type: Article

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