Electronic and structural properties of cementite-type M3X (M=Fe, Co, Ni; X=C or B) by first principles calculations

Physica B: Condensed Matter

Volumn 371, Issue 1, 2006, Pages 126-132

  Shein, I R ^a   Medvedeva, N I ^a   Ivanovskii, A L ^a  

^a INSTITUTE OF SOLID STATE CHEMISTRY   (Russian Federation)

Author keywords

Cementite like carbides and borides; Density functional theory; Electronic structure; Magnetic properties; Phase stability

Indexed keywords

APPROXIMATION THEORY; BONDING; ELECTRONIC STRUCTURE; FERROMAGNETIC MATERIALS; MAGNETIC PROPERTIES; PARAMAGNETIC MATERIALS; PROBABILITY DENSITY FUNCTION;

CEMENTITE-LIKE CARBIDES AND BORIDES; DENSITY FUNCTIONAL THEORY; GENERALIZED GRADIENT APPROXIMATION (GGA); PHASE STABILITY;

IRON COMPOUNDS;

EID: 29844458436     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2005.10.093     Document Type: Article

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