Structure and magnetism of bulk Fe and Cr: From plane waves to LCAO methods

Journal of Physics Condensed Matter

Volumn 22, Issue 29, 2010, Pages

  Soulairol, R ^a   Fu, Chu Chun ^a   Barreteau, C ^b  

^a SERVICE DE RECHERCHES DE MÉTALLURGIE PHYSIQUE   (France)

^b CEA SACLAY   (France)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; CORE ELECTRONS; DFT METHOD; ENERGETIC PROPERTIES; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL DATA; FECR ALLOYS; FIRST-PRINCIPLES CALCULATION; LINEAR COMBINATION OF ATOMIC ORBITALS; LOCAL MAGNETIC MOMENTS; LOCALIZED BASIS SETS; MAGNETIC GROUND STATE; MAGNETIC PHASIS; NON-TRIVIAL; PLANE WAVE; POLARIZATION STATE; PROJECTOR AUGMENTED WAVES; PSEUDOPOTENTIALS; SEMI-EMPIRICAL APPROACH; SOLUTION ENERGY; TIGHT BINDING MODEL;

DENSITY FUNCTIONAL THEORY; GROUND STATE; IRON ALLOYS; MAGNETIC MATERIALS; MAGNETIC MOMENTS; QUANTUM CHEMISTRY; SPIN DYNAMICS;

CHROMIUM;

EID: 77954358319     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/22/29/295502     Document Type: Article

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