Phase stability of Fe and Mn within density-functional theory plus on-site Coulomb interaction approaches

Journal of Magnetism and Magnetic Materials

Volumn 320, Issue 3-4, 2008, Pages 100-106

  Stojić, N L ^a,b   Binggeli, N L ^a,b  

^a ABDUS SALAM INTERNATIONAL CENTRE FOR THEORETICAL PHYSICS   (Italy)

^b DEMOCRITOS NATIONAL SIMULATION CENTER   (Italy)

Author keywords

Density functional theory; Fe; LDA+U; Mn; Phase stability

Indexed keywords

APPROXIMATION THEORY; COULOMB INTERACTIONS; DENSITY FUNCTIONAL THEORY; GRADIENT METHODS; GROUND STATE; IRON; MAGNETIC MOMENTS;

DOUBLE-COUNTING CORRECTIONS; EQUILIBRIUM VOLUME;

PHASE STABILITY;

EID: 35448960898     PISSN: 03048853     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmmm.2007.05.011     Document Type: Article

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