Magnetic exchange couplings evaluated with Rung 3.5 density functionals

Jordan J. Phillips, Juan E. Peralta, Benjamin G. Janesko

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

Rung 3.5 exchange-correlation functionals are assessed for the calculation of magnetic exchange coupling parameters and atomic spin populations for a variety of inorganic and organic magnetic systems. Density functional theory calculations of exchange couplings sensitively depend on nonlocal contributions to the exchange-correlation functional. Semilocal functionals, Rungs 1-3 on Jacobs Ladder of density functional approximations, yield excessively delocalized electrons and overestimated absolute exchange couplings. Fourth-rung hybrid functionals admixing nonlocal exchange improve the results. We show that new Rung 3.5 functionals give magnetic properties intermediate between semilocal and hybrid functionals, providing additional evidence that these functionals incorporate some desirable aspects of nonlocal exchange. Results for ferromagnetic complexes indicate areas for future improvement.

Original languageEnglish
Article number214101
JournalJournal of Chemical Physics
Volume134
Issue number21
DOIs
StatePublished - Jun 7 2011

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