Improved electronic structure and magnetic exchange interactions in transition metal oxides

Abstract

We discuss the application of the Agapito Curtarolo and Buongiorno Nardelli (ACBN0) pseudo-hybrid Hubbard density functional to several transition metal oxides. ACBN0 is a fast, accurate and parameter-free alternative to traditional DFT+$U$ and hybrid exact exchange methods. In ACBN0, the Hubbard energy of DFT+$U$ is calculated via the direct evaluation of the local Coulomb and exchange integrals in which the screening of the bare Coulomb potential is accounted for by a renormalization of the density matrix. We demonstrate the success of the ACBN0 approach for the electronic properties of a series technologically relevant mono-oxides (MnO, CoO, NiO, FeO, both at equilibrium and under pressure). We also present results on two mixed valence compounds, Co${}_3$O${}_4$ and Mn${}_3$O${}_4$. Our results, obtained at the computational cost of a standard LDA/PBE calculation, are in excellent agreement with hybrid functionals, the GW approximation and experimental measurements.

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• Improved Description of Perovskite Oxide Crystal Structure and Electronic Properties using Self-Consistent Hubbard $U$ Corrections from ACBN0
• Influence of magnetic ordering on the spectral properties of binary transition metal oxides
• Density Functional description of spin, lattice, and spin-lattice dynamics in antiferromagnetic and paramagnetic phases at finite temperatures
• Optimization strategies developed on NiO for Heisenberg exchange coupling calculations using projector augmented wave based first-principles DFT+U+J
• Optical signature for distinguishing between Mott-Hubbard, intermediate and charge-transfer insulators
• Pulsed Laser Deposition of Rocksalt Magnetic Binary Oxides
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• Lattice dynamics and spin-phonon interaction in strained NiO films
• Effects of strain on electronic and magnetic properties of Co/WS${}_2$ junction: a density functional and Monte Carlo study
• Suppressed paramagnetism in amorphous Ta${}_2$O${}_{5-x}$ oxides and its link to superconducting qubit performance
• Comparative study of magnetic exchange parameters and magnon dispersions in NiO and MnO from first principles