Total energy calculations for systems with magnetic and chemical disorder

Computational Materials Science

Volumn 35, Issue 1, 2006, Pages 1-5

  Kissavos, A E ^a   Simak, S I ^a   Olsson, P ^b   Vitos, L ^c   Abrikosov, I A ^a  

^a LINKÖPING UNIVERSITY   (Sweden)

^b UPPSALA UNIVERSITY   (Sweden)

^c ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

Coherent potential approximation; Exact muffin tin orbitals method; Local moments disorder; Mixing energies

Indexed keywords

ENTHALPY; FERROMAGNETIC MATERIALS; IRON COMPOUNDS; MATERIALS SCIENCE; MATHEMATICAL MODELS; PARAMAGNETISM;

COHERENT POTENTIAL APPROXIMATION (CPA); EXACT MUFFIN-TIN ORBITALS METHOD (EMTO); LOCAL MOMENTS DISORDER; MIXING ENERGIES;

MOLECULAR DYNAMICS;

EID: 25144438541     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2005.04.001     Document Type: Article

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