First-principles calculations for vacancy formation energies in Ni and Fe: Non-local effect beyond the LSDA and magnetism

Journal of Magnetism and Magnetic Materials

Volumn 226-230, Issue PART I, 2001, Pages 386-387

  Mizuno, T ^a   Asato, M ^a   Hoshino, T ^a   Kawakami, K ^b  

^a SHIZUOKA UNIVERSITY   (Japan)

^b NIPPON STEEL CORPORATION   (Japan)

Author keywords

Density functional theory; Full potential kkr green s function method; PW91 GGA; Vacancy formation energies

Indexed keywords

CALCULATIONS; MAGNETISM; NICKEL; TRANSITION METALS;

FERROMAGNETIC STATE; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; KORRINGA-KOHN-ROSTOKER; LOCAL SPIN DENSITY APPROXIMATION; PW91-GGA; S FUNCTION; VACANCY FORMATION ENERGIES;

DENSITY FUNCTIONAL THEORY;

EID: 33748714945     PISSN: 03048853     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0304-8853(00)01177-X     Document Type: Article

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