Vivaldo Leiria Campo Jr and Matteo Cococcioni 2010 J. Phys.: Condens. Matter 22 055602 doi:10.1088/0953-8984/22/5/055602
Extended DFT + U + V method with on-site and inter-site electronic interactions
Vivaldo Leiria Campo Jr1 and Matteo Cococcioni2
Show affiliationsIn this paper 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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- PACS
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71.10.Fd Lattice fermion models (Hubbard model, etc.)
71.20.Nr Semiconductor compounds
71.20.Ps Other inorganic compounds
71.15.Mb Density functional theory, local density approximation, gradient and other corrections
- Subjects
- Dates
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Issue 5 (10 February 2010)
Received 8 October 2009, in final form 9 December 2009
Published 19 January 2010
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Extended DFT + U + V method with on-site and inter-site electronic interactions
Vivaldo Leiria Campo Jr and Matteo Cococcioni 2010 J. Phys.: Condens. Matter 22 055602
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