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First principles calculation of the intra-atomic correlation energy in VO2

Authors
Journal
Solid State Communications
0038-1098
Publisher
Elsevier
Publication Date
Volume
28
Issue
1
Identifiers
DOI: 10.1016/0038-1098(78)90343-5

Abstract

Abstract A first principles computation of the Hubbard intra-atomic electronic Coulomb interaction parameter U is performed for the VO 2 molecular cluster. The results confirm earlier suggestions that the metal-semiconductor transition in VO 2 is driven by intra-atomic electron correlations of the Heitler-London type.

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