Modeling of complex oxide materials from the first principles: Systematic applications to vanadates RVO3 with distorted perovskite structure

Journal of Computational Electronics

Volumn 10, Issue 1-2, 2011, Pages 21-34

  Solovyev, Igor ^a  

^a NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

Author keywords

Effective models; First principle calculations; Perovskite vanadates; Spin orbital order

Indexed keywords

AFM; ANTIFERROMAGNETIC STATE; COMPLEX OXIDES; COMPUTATIONAL TOOLS; CRYSTAL DISTORTION; CRYSTAL FIELDS; EFFECTIVE MODELS; ELECTRONIC AND MAGNETIC PROPERTIES; ELECTRONIC STRUCTURE CALCULATIONS; FIRST PRINCIPLE CALCULATIONS; FIRST-PRINCIPLES; LOW ENERGIES; MAGNETIC INTERACTIONS; MICROSCOPIC ANALYSIS; MICROSCOPIC MECHANISMS; MONOCLINIC DISTORTION; NEW DIRECTIONS; NUMBER OF STATE; ORBITAL DEGENERACY; ORBITAL DEGREES OF FREEDOM; ORBITAL STATE; PEROVSKITE STRUCTURES; REALISTIC MODELING; SPIN-ORBITALS; STRONGLY CORRELATED SYSTEMS; TRANSITION-METAL OXIDES;

ANTIFERROMAGNETISM; CALCULATIONS; CERIUM; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GADOLINIUM; LANTHANUM COMPOUNDS; MAGNETIC PROPERTIES; PEROVSKITE; TERBIUM; TRANSITION METALS; YTTERBIUM;

TRANSITION METAL COMPOUNDS;

EID: 79959190711     PISSN: 15698025     EISSN: 15728137     Source Type: Journal    
DOI: 10.1007/s10825-011-0346-y     Document Type: Article

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