Magnetic exchange couplings with range-separated hybrid density functionals

We investigate the effect of Hartree-Fock range-separation on the calculation of magnetic exchange couplings in a set of nine bimetallic transition-metal complexes containing 3d elements (V, Cr, Mn, and Cu). To this end, we have compared magnetic exchange couplings calculated as self-consistent ener...

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Autores principales: Peralta, Juan Ernesto, Melo, Juan Ignacio
Publicado: 2010
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v6_n6_p1894_Peralta
http://hdl.handle.net/20.500.12110/paper_15499618_v6_n6_p1894_Peralta
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id paper:paper_15499618_v6_n6_p1894_Peralta
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spelling paper:paper_15499618_v6_n6_p1894_Peralta2023-06-08T16:21:30Z Magnetic exchange couplings with range-separated hybrid density functionals Peralta, Juan Ernesto Melo, Juan Ignacio We investigate the effect of Hartree-Fock range-separation on the calculation of magnetic exchange couplings in a set of nine bimetallic transition-metal complexes containing 3d elements (V, Cr, Mn, and Cu). To this end, we have compared magnetic exchange couplings calculated as self-consistent energy differences using two global hybrid functionals, B3LYP (Becke 3-parameter exchange and Lee-Yang-Parr correlation) and PBEh (hybrid Perdew-Burke- Ernzerhof) with the short-range separated HSE (Heyd-Scuseria-Ernzerhof) and the long-range corrected LC-ωPBE. Our results show that, although there is no clear superiority of any of these functionals when compared with experimental data, the LC-ωPBE provides a better description of the magnetization on the metallic centers, yielding self-consistent solutions that mimic more closely a Heisenberg-like behavior. © 2010 American Chemical Society. Fil:Peralta, J.E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Melo, J.I. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2010 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v6_n6_p1894_Peralta http://hdl.handle.net/20.500.12110/paper_15499618_v6_n6_p1894_Peralta
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
description We investigate the effect of Hartree-Fock range-separation on the calculation of magnetic exchange couplings in a set of nine bimetallic transition-metal complexes containing 3d elements (V, Cr, Mn, and Cu). To this end, we have compared magnetic exchange couplings calculated as self-consistent energy differences using two global hybrid functionals, B3LYP (Becke 3-parameter exchange and Lee-Yang-Parr correlation) and PBEh (hybrid Perdew-Burke- Ernzerhof) with the short-range separated HSE (Heyd-Scuseria-Ernzerhof) and the long-range corrected LC-ωPBE. Our results show that, although there is no clear superiority of any of these functionals when compared with experimental data, the LC-ωPBE provides a better description of the magnetization on the metallic centers, yielding self-consistent solutions that mimic more closely a Heisenberg-like behavior. © 2010 American Chemical Society.
author Peralta, Juan Ernesto
Melo, Juan Ignacio
spellingShingle Peralta, Juan Ernesto
Melo, Juan Ignacio
Magnetic exchange couplings with range-separated hybrid density functionals
author_facet Peralta, Juan Ernesto
Melo, Juan Ignacio
author_sort Peralta, Juan Ernesto
title Magnetic exchange couplings with range-separated hybrid density functionals
title_short Magnetic exchange couplings with range-separated hybrid density functionals
title_full Magnetic exchange couplings with range-separated hybrid density functionals
title_fullStr Magnetic exchange couplings with range-separated hybrid density functionals
title_full_unstemmed Magnetic exchange couplings with range-separated hybrid density functionals
title_sort magnetic exchange couplings with range-separated hybrid density functionals
publishDate 2010
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499618_v6_n6_p1894_Peralta
http://hdl.handle.net/20.500.12110/paper_15499618_v6_n6_p1894_Peralta
work_keys_str_mv AT peraltajuanernesto magneticexchangecouplingswithrangeseparatedhybriddensityfunctionals
AT melojuanignacio magneticexchangecouplingswithrangeseparatedhybriddensityfunctionals
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