Magnetic exchange couplings with range-separated hybrid density functionals

Juan E. Peralta, Juan I. Melo

Research output: Contribution to journalArticlepeer-review

43 Scopus citations

Abstract

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.

Original languageEnglish
Pages (from-to)1894-1899
Number of pages6
JournalJournal of Chemical Theory and Computation
Volume6
Issue number6
DOIs
StatePublished - Jun 8 2010

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