Limitations of the DFT-1/2 method for covalent semiconductors and transition-metal oxides

Abstract

The DFT-1/2 method in density functional theory [L. G. Ferreira et al., Phys. Rev. B 78, 125116 (2008)] aims to provide accurate band gaps at the computational cost of semilocal calculations. The method has shown promise in a large number of cases, however some of its limitations or ambiguities on how to apply it to covalent semiconductors have been pointed out recently [K.-H. Xue et al., Comput. Mater. Science 153, 493 (2018)]. In this work, we investigate in detail some of the problems of the DFT-1/2 method with a focus on two classes of materials: covalently bonded semiconductors and transition-metal oxides. We argue for caution in the application of DFT-1/2 to these materials, and the condition to get an improved band gap is a spatial separation of the orbitals at the valence band maximum and conduction band minimum.

References in corpus (18)

• The GW method
• An approximation to density functional theory for an accurate calculation of band-gaps of semiconductors
• Prediction model of band-gap for AX binary compounds by combination of density functional theory calculations and machine learning techniques
• Kohn-Sham potential with discontinuity for band gap materials
• More-Realistic Band Gaps from Meta-Generalized Gradient Approximations: Only in a Generalized Kohn-Sham Scheme
• Accurate and efficient band gap predictions of metal halide perovskites using the DFT-1/2 method: GW accuracy with DFT expense
• Improved self-energy correction method for accurate and efficient band structure calculation
• Fundamental gaps with approximate density functionals: the derivative discontinuity revealed from ensemble considerations
• Improved Semiconductor Lattice Parameters and Band Gaps from a Middle-Range Screened Hybrid Functional
• Accurate screened exchange band structures for transition metal monoxides MnO, FeO, CoO and NiO
• The band structure of BeTe - a combined experimental and theoretical study
• Prediction of the derivative discontinuity in density functional theory from an electrostatic description of the exchange and correlation potential
• Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
• Performance of Tao-Mo semilocal density functional in projector-augmented-wave method
• Restoration of the Derivative Discontinuity in Kohn-Sham Density Functional Theory: An Efficient Scheme for Energy Gap Correction
• A general procedure for accurate defect excitation energies from DFT-1/2 band structures: The case of NV${}^{-}$ center in diamond
• Probing the LDA-1/2 method as a starting point for $G_0{W}_0$ calculations
• The LDA-1/2 method applied to atoms and molecules

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• Stability and electronic structure of NV centers at dislocation cores in diamond
• On the self-consistency of DFT-1/2
• The decoupled DFT-$\frac{1}{2}$ method for defect excitation energies