Hybrid exchange-correlation energy functionals for strongly correlated electrons: Applications to transition-metal monoxides

• DOI: 10.1103/physrevb.74.155108
• Publication Date: 2006-10-13T15:50:54Z
• Authors: Fabien Tran; Peter Blaha; Karlheinz Schwarz; Pavel Novák
• Keywords: Formalism (music); Strongly correlated material; Electronic correlation

For the treatment of strongly correlated electrons, corresponding Hartree-Fock exchange energy is used instead local density approximation (LDA) or generalized gradient (GGA) functional, as suggested recently [P. Nov\'ak et al., Phys. Status Solidi B 243, 563 (2006)]. If this done only inside atomic spheres, using an augmented plane wave scheme, a significant simplification and reduction computational cost achieved with respect to usual but costly implementation formalism in solids. Starting from this, we construct exchange-correlation functionals hybrid form like B3PW91, PBE0, etc. These are tested on transition-metal monoxides MnO, FeO, CoO, NiO, results compared LDA, GGA, $\mathrm{LDA}+U$, experimental ones. The show that proposed method, which does not contain any system-dependent input parameter, gives comparable superior ones obtained $\mathrm{LDA}+U$ designed improve significantly over LDA GGA for systems containing electrons. efficiency, similar one, accuracy method it represents very good alternative $\mathrm{LDA}+U$.