Extended DFT+U+V method with on-site and inter-site electronic interactions

2009/07/30 by Vivaldo Leiria Campo Jr, Matteo Cococcioni · 1 citation
Physics and Astronomy · #cond-mat.str-el

paper · pdf · doi:10.1088/0953-8984/22/5/055602

arxiv created 2009/07/30 · arxiv updated 2015/05/13

Abstract

In this article we introduce a generalization of the popular DFT+U method based on the extended Hubbard model that includes on-site and inter-site electronic interactions. The novel corrective Hamiltonian is designed to study systems for which electrons are not completely localized on atomic states (according to the general scheme of Mott localization) and hybridization between orbitals from different sites plays an important role. The application of the extended functional to archetypal Mott - charge-transfer (NiO) and covalently bonded insulators (Si and GaAs) demonstrates its accuracy and versatility and the possibility to obtain a unifying and equally accurate description for a broad range of very diverse systems.

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• Role of On-site and Inter-site Coulomb Interactions in KV₃Sb₅: A first-principles DFT+U+V study

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