Spin-density functional theories and their +U and +J extensions: A comparative study of transition metals and transition metal oxides

Hanghui Chen and Andrew J. Millis
Phys. Rev. B 93, 045133 – Published 26 January 2016

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 +U and +J 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 d 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, +U, +J, and +dynamical-mean-field-theory extensions of density functional theory should be based on charge-only exchange-correlation functionals.

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  • Received 18 November 2015

DOI:https://doi.org/10.1103/PhysRevB.93.045133

©2016 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Hanghui Chen1,2 and Andrew J. Millis1

  • 1Department of Physics, Columbia University, New York, New York, 10027, USA
  • 2Department of Applied Physics and Applied Mathematics, Columbia University, New York, New York, 10027, USA

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Issue

Vol. 93, Iss. 4 — 15 January 2016

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