Accurate screened exchange band structures for transition metal monoxides MnO, FeO, CoO and NiO

Abstract

We report calculations of the band structures and density of states of the four transition metal monoxides MnO, FeO, CoO and NiO using the hybrid density functional sX-LDA. Late transition metal oxides are prototypical examples of strongly correlated materials, which pose challenges for electronic structure methods. We compare our results with available experimental data and show that our calculations yield accurate predictions for the fundamental band gaps and valence bands of FeO, CoO and NiO. For MnO, the band gaps are underestimated, suggesting additional many-body effects that are not captured by our screened hybrid functional approach.

9 pages, 3 figures, 3 tables

References in corpus (4)

• k.p theory for two-dimensional transition metal dichalcogenide semiconductors
• The nature of the electronic band gap in lanthanide oxides
• GW approximation with LSDA+U method and applications to NiO, MnO, and V${}_2$O${}_3$
• A fast and reliable method for the calculation of band structure of solids with hybrid functionals

Cited by in corpus (13)

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• Calibrating transition metal energy levels and oxygen bands in first principles calculations: accurate prediction of redox potentials and charge transfer in lithium transition metal oxides
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• The role of spin in the calculation of Hubbard $U$ and Hund's $J$ parameters from first principles
• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides
• Improved electronic structure and magnetic exchange interactions in transition metal oxides
• Spin-Orbit Excitons in CoO
• DFT+DMFT calculations of the complex band and tunneling behavior for the transition metal monoxides MnO, FeO, CoO and NiO
• Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: tests on solids
• Magnetic Fluctuations and the Spin-Orbit Interaction in Mott Insulating CoO
• Local Exchange-Correlation Potentials by Density Inversion in Solids
• Structural Distortion Stabilizing the Antiferromagnetic and Semiconducting Ground State of NiO