Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide

Abstract

Recently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)] published a theoretical band gap for wurtzite ZnO, calculated with the non-selfconsistent GW approximation, that agreed surprisingly well with experiment while deviating strongly from previous studies. They showed that a very large number of empty bands is necessary to converge the gap. We reexamine the GW calculation with the full-potential linearized augmented-plane-wave method and find that even with 3000 bands the band gap is not completely converged. A hyperbolical fit is used to extrapolate to infinite bands. Furthermore, we eliminate the linearization error for high-lying states with local orbitals. In fact, our calculated band gap is considerably larger than in previous studies, but somewhat smaller than that of Shih et al..

4 pages, 2 figures

References in corpus (6)

• Quasiparticle band structure based on a generalized Kohn-Sham scheme
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• All-electron GW calculation based on the LAPW method: application to wurtzite ZnO
• All-electron GW approximation with the mixed basis expansion based on the full-potential LMTO method
• Elimination of the linearization error in GW calculations based on the linearized augmented-plane-wave method
• Local exact exchange potentials within the all-electron FLAPW method and a comparison with pseudopotential results

Cited by in corpus (58)

• Resolution-of-identity approach to Hartree-Fock, hybrid density functionals, RPA, MP2, and \textit{GW} with numeric atom-centered orbital basis functions
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• Quasiparticle spectra from a non-empirical optimally-tuned range-separated hybrid density functional
• Quasiparticle GW calculations for solids, molecules and 2D materials
• A Benchmark of GW Methods for Azabenzenes: Is the GW Approximation Good Enough?
• Predictive GW calculations using plane waves and pseudopotentials
• Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against $GW$ band structure calculations and experiments
• Questaal: a package of electronic structure methods based on the linear muffin-tin orbital technique
• Electronic phase transitions of bismuth under strain from relativistic self-consistent GW calculations
• Accurate all-electron $G_0{W}_0$ quasiparticle energies employing the full-potential augmented planewave method
• Beyond the quasiparticle approximation: Fully self-consistent $GW$ calculations
• First-Principles Approach for Energy Level Alignment at Aqueous Semiconductor Interfaces
• Towards Fully Converged GW Calculations for Large Systems
• Self-consistent solution of Hedin's equations: semiconductors/insulators
• All-electron Gaussian-based $G_0{W}_0$ for Valence and Core Excitation Energies of Periodic Systems
• Automation methodologies and large-scale validation for $GW$, towards high-throughput $GW$ calculations
• Bulk Band Structure of Bi${}_2$Te${}_3$
• Towards predictive band gaps for halide perovskites: Lessons from one-shot and eigenvalue self-consistent GW
• Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
• Merging GW with DMFT and non-local correlations beyond
• Reproducibility in $G_0{W}_0$ Calculations for Solids
• All-electron periodic $G_0{W}_0$ implementation with numerical atomic orbital basis functions: algorithm and benchmarks
• Precise response functions in all-electron methods: Application to the optimized-effective-potential approach
• Kohn-Sham band gaps and potentials of solids from the optimised effective potential method within the random phase approximation
• Quasiparticle self-consistent GW method based on the augmented plane-wave and muffin-tin orbital method
• The quasiparticle band gap in the topological insulator Bi2Te3
• Excited state calculations in solids by auxiliary-field quantum Monte Carlo
• Implications of the band gap problem on oxidation and hydration in acceptor-doped barium zirconate
• Many-body effects on the Rashba-type spin splitting in bulk bismuth tellurohalides
• Microhartree Precision in Density-Functional-Theory Calculations
• Fermi surface manipulation by external magnetic field demonstrated for a prototypical ferromagnet
• Optical response and band structure of LiCoO2 including electron-hole interaction effects
• Self-consistent GW method: O(N) algorithm for polarizability and self energy
• A fast and reliable method for the calculation of band structure of solids with hybrid functionals
• Full versus quasi-particle self consistency in vertex corrected GW approaches
• Elimination of the linearization error and improved basis-set convergence within the FLAPW method
• Giant excitonic effects in bulk vacancy-ordered double perovskites
• Electronic Band Structure of Cuprous and Silver Halides: a Numerically Accurate All-Electron $GW$ Study
• Many-Body electronic structure calculations of Eu doped ZnO
• Analytic evaluation of the electronic self-energy in the GW approximation for two electrons on a sphere
• Efficient dielectric matrix calculations using the Lanczos algorithm for fast many-body $G_0{W}_0$ implementations
• Insights and challenges of applying the $GW$ method to transition metal oxides
• Efficient full frequency GW for metals using a multipole approach for the dielectric screening
• Variational Excitations in Real Solids: Optical Gaps and Insights into Many-Body Perturbation Theory
• Quasiparticle band structure of the almost-gapless transition-metal-based Heusler semiconductors
• First-principles study of structural, electronic and thermodynamic properties of (ZnO)${}_n$(n=2-16) clusters
• Probing the LDA-1/2 method as a starting point for $G_0{W}_0$ calculations
• Gap control in phosphorene/BN structures from first principles calculations
• Fast, efficient, and accurate dielectric screening using a local, real-space approach
• Optoelectronic properties of zinc oxide: A first-principles investigation using the Tran-Blaha modified Becke-Johnson potentia
• Distinct Magneto-Optical Response of Frenkel and Wannier Excitons in CrSBr
• Ground state properties of 3d metals from self-consistent GW approach
• First-principles study of excitons in the optical spectra of silver chloride
• Pseudopotential Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures: excitonic effects in Al2O3
• Electronic structure of gadolinium complexes in ZnO in the GW approximation
• An all-electron product-basis set: application to plasmon anisotropy in simple metals
• Self-screening corrections beyond the random-phase approximation: Applications to band gaps of semiconductors
• All-electron Quasiparticle Self-consistent GW for Molecules and Periodic Systems within the Numerical Atomic Orbital Framework