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Electronic structure and thermodynamics of V 2 O 3 polymorphs
Author(s) -
Wessel C.,
Reimann C.,
Müller A.,
Weber D.,
Lerch M.,
Ressler T.,
Bredow T.,
Dronskowski R.
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23046
Subject(s) - bixbyite , sesquioxide , metastability , corundum , density functional theory , paramagnetism , chemistry , antiferromagnetism , vanadium , phase (matter) , thermodynamics , condensed matter physics , materials science , computational chemistry , inorganic chemistry , mineralogy , physics , organic chemistry
A metastable bixbyite‐type polymorph of vanadium sesquioxide, V 2 O 3 , has recently been synthesized, and it transforms to the corundum‐type phase at temperatures around 550 °C. The possibility of a paramagnetic to canted antiferromagnetic or even spin‐glass‐like transition has been discussed. Quantum‐chemical calculations on the density‐functional theory level including explicit electronic correlation confirm the metastability as well as the semiconducting behavior of the material and predict that the bixbyite‐type structure is about 0.1 eV less stable than the well‐known corundum‐type phase. Nonetheless, quasiharmonic phonon calculations manifest that bixbyite‐type vanadium sesquioxide is a dynamically stable compound. Other possible V 2 O 3 polymorphs are shown to be even less suitable candidates for the composition V 2 O 3 . © 2012 Wiley Periodicals, Inc.