Lattice dynamics of Mg2Si and Mg2Ge compounds from first-principles calculations

Computational Materials Science

Volumn 42, Issue 3, 2008, Pages 531-536

  Tani, Jun ichi ^a   Kido, Hiroyasu ^a  

^a OSAKA MUNICIPAL TECHNICAL RESEARCH INSTITUTE   (Japan)

Author keywords

Density functional theory; Lattice dynamics; Phonons; Thermodynamic properties

Indexed keywords

BORN APPROXIMATION; DEBYE TEMPERATURE; LATTICE VIBRATIONS; PARAMETER ESTIMATION; PHONONS; SPECIFIC HEAT; STIFFNESS;

DENSITY OF STATES; ELASTIC PROPERTIES; ELASTIC STIFFNESS; FIRST-PRINCIPLES CALCULATIONS; RELAXED STRUCTURES;

MAGNESIUM COMPOUNDS;

EID: 42049089770     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2007.08.018     Document Type: Article

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