Chemical Physics Letters 695 (2018) 28–33 Contents lists available at ScienceDirect Chemical Physics Letters journal homepage: www.elsevier.com/locate/cplett Research paper Systematic variation of Fock exchange in hybrid functionals: Effect on the structural, electronic and energetic properties of VO Thomas Bredow , Berenike Stahl Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, University of Bonn, Beringstr. 4, D-53115 Bonn, Germany ar ti c l e i nf o ab stra ct Article history: The metal-semiconductor phase transition of vanadium dioxide VO is difﬁcult to describe with conven- Received 16 October 2017 tional density-functional theory methods. In the present study we systematically varied the Fock In ﬁnal form 23 January 2018 exchange contribution in hybrid functionals in order to obtain a functional that can accurately describe Available online 1 February 2018 the structural, electronic and energetic properties of both VO -phases. For this purpose the hybrid func- tionals PBE0, HSE06 and LC-xPBE, that are all derived from the GGA functional PBE, have been tested. Best results for the fundamental band gap and the relative phase stability of the re-parameterized func- tionals were obtained for 10% Fock exchange in PBE0, 20% Fock exchange in LC-xPBE and 12:5% Fock exchange in
Chemical Physics Letters – Elsevier
Published: Mar 1, 2018
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