Description of magnetic interactions in strongly correlated solids via range-separated hybrid functionals

Pablo Rivero, Ibério de P. R. Moreira, Gustavo E. Scuseria, and Francesc Illas

Phys. Rev. B 79, 245129 – Published 25 June 2009

ABSTRACT

The performance of two range-separated hybrid (HSE and $\text{LC-}\omega \text{PBE}$) exchange-correlation functionals for describing narrow-band magnetic solids and, more precisely, for predicting magnetic coupling constants has been investigated for a large set of systems for which accurate experimental data exist. The set includes superconducting cuprates parent compounds and transition-metal oxides and fluorides exhibiting a broad range of magnetic coupling values. Both HSE and $\text{LC-}\omega \text{PBE}$ provide an overall improvement over the description arising from standard hybrid functionals such as the well-known B3LYP. Nevertheless, the two range-separated hybrid functionals still overestimate antiferromagnetic and ferromagnetic interactions although significantly less than B3LYP. The increased accuracy of $\text{LC-}\omega \text{PBE}$ suggests that the approximations and exact constraints included in the definition of this long-range corrected hybrid functional have important consequences for the accurate description of exchange and correlation effects of the electronic structure of magnetic solids and other systems exhibiting localized spins.

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