Abstract
Previous work on the physical content of exchange-correlation functionals that depend on both charge and spin densities is extended to elemental transition metals and a wider range of perovskite transition metal oxides. A comparison of spectra and magnetic moments calculated using charge-only and spin-dependent exchange-correlation functionals as well as their and extensions confirms previous conclusions that the spin-dependent part of the exchange-correlation functional provides an effective Hund's interaction acting on the transition metal orbitals. For the local spin density approximation and spin-dependent generalized gradient approximation in the Perdew-Burke-Ernzerhof parametrization, the effective Hund's exchange implied by the spin dependence of the exchange correlation functional is found to be larger than 1 eV. The results indicate that at least as far as applications to transition metals and their oxides are concerned, , , and +dynamical-mean-field-theory extensions of density functional theory should be based on charge-only exchange-correlation functionals.
1 More- Received 18 November 2015
DOI:https://doi.org/10.1103/PhysRevB.93.045133
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