First-principles LCAO calculations on 5d transition metal oxides: Electronic and phonon properties

Integrated Ferroelectrics

Volumn 108, Issue 1 PART 1, 2009, Pages 1-10

  Evarestov, R A ^a   Kalinko, A ^b   Kuzmin, A ^b   Losev, M ^a   Purans, J ^b  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b UNIVERSITY OF LATVIA   (Latvia)

Author keywords

Crystal structure; Electronic structure; Oxides; Phonons; Quantum chemistry

Indexed keywords

5D TRANSITION METALS; CRYSTALLOGRAPHIC DATA; FIRST-PRINCIPLES; INFRARED AND RAMAN SPECTROSCOPY; LINEAR COMBINATION OF ATOMIC ORBITALS; PHONON FREQUENCIES; PHONON PROPERTIES; QUANTUM CHEMISTRY CALCULATIONS; RHENIUM TRIOXIDE; WIDE GAP;

ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; INFRARED SPECTROSCOPY; OXIDES; PHONONS; QUANTUM CHEMISTRY; QUANTUM THEORY; RAMAN SPECTROSCOPY; RHENIUM; RHENIUM COMPOUNDS; TRANSITION METAL COMPOUNDS; TRANSITION METALS; TUNGSTEN COMPOUNDS;

CRYSTAL STRUCTURE;

EID: 70350770766     PISSN: 10584587     EISSN: 16078489     Source Type: Journal    
DOI: 10.1080/10584580903323990     Document Type: Article

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