Band widths and gaps from the Tran-Blaha functional : Comparison with many-body perturbation theory

Abstract

For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TB09) functional. The band widths and gaps are compared with those from the local-density approximation (LDA) functional, many-body perturbation theory (MBPT), and experiments. At the density-functional theory (DFT) level, TB09 leads to band gaps in much better agreement with experiments than LDA. However, we observe that it globally underestimates, often strongly, the valence (and conduction) band widths (more than LDA). MBPT corrections are calculated starting from both LDA and TB09 eigenenergies and wavefunctions. They lead to a much better agreement with experimental data for band widths. The band gaps obtained starting from TB09 are close to those from quasi-particle self-consistent GW calculations, at a much reduced cost. Finally, we explore the possibility to tune one of the semi-empirical parameters of the TB09 functional in order to obtain simultaneously better band gaps and widths. We find that these requirements are conflicting.

arXiv comment18 pages, 16 figures

References in corpus (14)

• Maximally-localized generalized Wannier functions for composite energy bands
• Maximally-localized Wannier functions for entangled energy bands
• Perspective on density functional theory
• Quasiparticle Self-Consistent GW Theory
• Anion vacancies as a source of persistent photoconductivity in II-VI and chalcopyrite semiconductors
• Libxc: a library of exchange and correlation functionals for density functional theory
• All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
• Density-based mixing parameter for hybrid functionals
• Electronic Structure Calculations with the Tran-Blaha Modified Becke-Johnson Density Functional
• Performance of the modified Becke-Johnson potential
• Half-Heusler Topological Insulators: A First-Principle Study with the Tran-Blaha Modified Becke-Johnson Density Functional
• The valence electron photoemission spectrum of semiconductors: ab initio description of multiple satellites
• Effects of polarization on the band-structure of delafossite transparent conductive oxides
• Universal correction for the Becke-Johnson exchange potential

Cited by in corpus (18)

• Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter
• Polarization-state-resolved high-harmonic spectroscopy of solids
• First-principles studies of orbital and spin-orbit properties of GaAs, GaSb, InAs, and InSb zinc-blende and wurtzite semiconductors
• Accurate electronic and optical properties of hexagonal germanium for optoelectronic applications
• Automation methodologies and large-scale validation for $GW$, towards high-throughput $GW$ calculations
• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• High-harmonics and isolated attosecond pulses from MgO
• Assessment of the GLLB-SC potential for solid-state properties and attempts for improvement
• Properties of the ferroelectric visible light absorbing semiconductors: Sn${}_2$P${}_2$S${}_6$ and Sn${}_2$P${}_2$Se${}_6$
• Photoemission Spectra from Reduced Density Matrices: the Band Gap in Strongly Correlated Systems
• Ultrasoft pseudopotentials with kinetic energy density support: implementing the modified Becke-Johnson potential
• Nonlinear photoionization of transparent solids: a nonperturbative theory obeying selection rules
• Accurate Kohn-Sham auxiliary system from the ground state density of solids
• Photoionization and transient Wannier-Stark ladder in silicon: First principle simulations versus Keldysh theory
• An ab initio based approach to optical properties of semiconductor heterostructures
• Attosecond control of solid-state high harmonic generation using ω-3ω fields
• Band Alignment in Quantum Wells from Automatically Tuned DFT+$U$
• Electron correlation in semiconductors and insulators via symbolic regression