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Journal of Computational Chemistry

Volumn 33, Issue 26, 2012, Pages 2102-2107

Electronic structure and thermodynamics of V 2O 3 polymorphs

(8) Wessel, C a Reimann, C b Muller A c Weber, D c Lerch, M c Ressler, T c Bredow, T b Dronskowski, R a

a RWTH AACHEN UNIVERSITY (Germany)

b UNIVERSITY OF BONN (Germany)

c TECHNISCHE UNIVERSITÄT BERLIN (Germany)

Author keywords

density functional theory; metastable polymorph; quasiharmonic phonons; vanadium sesquioxide

Indexed keywords

ANTIFERROMAGNETICS; ELECTRONIC CORRELATION; METASTABILITIES; PHONON CALCULATION; QUANTUM-CHEMICAL CALCULATION; SEMICONDUCTING BEHAVIOR; SPIN-GLASS-LIKE TRANSITION; VANADIUM SESQUI-OXIDE;

ANTIFERROMAGNETISM; CORUNDUM; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; PARAMAGNETISM; PHONONS; QUANTUM CHEMISTRY; THERMODYNAMICS;

VANADIUM COMPOUNDS;

EID: 84866242661 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.23046 Document Type: Article

Times cited : (20)

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