Defect Formation Energies without the Band-Gap Problem: Combining DFT and GW for the Silicon Self-Interstitial

Abstract

We present an improved method to calculate defect formation energies that overcomes the band-gap problem of Kohn-Sham density-functional theory (DFT) and reduces the self-interaction error of the local-density approximation (LDA) to DFT. We demonstrate for the silicon self-interstitial that combining LDA with quasiparticle energy calculations in the G0W0 approach increases the defect formation energy of the neutral charge state by ~1.1 eV, which is in good agreement with diffusion Monte Carlo calculations (E. R. Batista et al. Phys. Rev. B 74, 121102(R) (2006), W.-K. Leung et al. Phys. Rev. Lett. 83, 2351 (1999)). Moreover, the G0W0-corrected charge transition levels agree well with recent measurements.

4 pages including 3 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.html

References in corpus (6)

• Localization and delocalization errors in density functional theory and implications for band-gap prediction
• Combining GW calculations with exact-exchange density-functional theory: An analysis of valence-band photoemission for compound semiconductors
• The GW space-time method for the self-energy of large systems
• Enhancements to the GW space-time method
• Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)
• Dielectric anisotropy in the GW space-time method

Cited by in corpus (37)

• Machine Learning Unifies the Modelling of Materials and Molecules
• Electrostatics-based finite-size correction for first-principles point defect calculations
• The GW compendium: A practical guide to theoretical photoemission spectroscopy
• A Computational Framework for Automation of Point Defect Calculations
• Coupling of excitons and defect states in boron-nitride nanostructures
• Band-edge problem in the theoretical determination of defect energy levels: the O vacancy in ZnO as a benchmark case
• Manybody GW calculation of the oxygen vacancy in ZnO
• First-principles DFT+GW study of oxygen vacancies in rutile TiO2
• Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS${}_2$
• Constraints on Dark Matter with a moderately large and velocity-dependent DM-nucleon cross-section
• First-principles Engineering of Charged Defects for Two-dimensional Quantum Technologies
• Many body effects in the excitation spectrum of a defect in SiC
• Phase transformation in Si from semiconducting diamond to metallic beta-Sn phase in QMC and DFT under hydrostatic and anisotropic stress
• Point-Defect Optical Transitions and Thermal Ionization Energies from Quantum Monte Carlo Methods: Application to F-center Defect in MgO
• Quasiparticle Excitations and Charge Transition Levels of Oxygen Vacancies in Hafnia
• A variational polaron self-interaction corrected total-energy functional for charge excitations in wide-band gap insulators
• The role of screening in the density functional applied on transition metal defects in semiconductors
• Photoluminescent properties of the carbon-dimer defect in hexagonal boron-nitride: a many-body finite-size cluster approach
• Energetics and metastability of the silicon vacancy in cubic SiC
• Accuracy of Quantum Monte Carlo Methods for Point Defects in Solids
• Color centers in NaCl by hybrid functionals
• Renormalized Singles Green's Function in the T-Matrix Approximation for Accurate Quasiparticle Energy Calculation
• Can we rely on hybrid-DFT energies of solid-state problems with local-DFT geometries?
• Native point defects and low $p$-doping efficiency in $M{g}_2(Si,Sn)$ solid solutions: A hybrid-density functional study
• Perspective: Heusler interfaces -- opportunities beyond spintronics?
• A general procedure for accurate defect excitation energies from DFT-1/2 band structures: The case of NV${}^{-}$ center in diamond
• Many-Body electronic structure calculations of Eu doped ZnO
• Database-driven High-Throughput Calculations and Machine Learning Models for Materials Design
• Universal polarization energies for defects in monolayer, surface and bulk hexagonal boron nitride : A finite-size fragments GW approach
• First-principles DFT + GW study of the Te antisite in CdTe
• Excitonic properties of F-centers in $\alpha$-alumina from First Principles Calculation
• Heat and charge transport in bulk semiconductors with interstitial defects
• Defect properties of Sn- and Ge-doped ZnTe: Suitability for intermediate-band solar cells
• Exact exchange-correlation potentials for calculating the fundamental gap with a fixed number of electrons
• First principles modeling of defects in the Al_2O_3/In_0.53Ga_0.47As system
• Real space representation of the quasiparticle self-consistent $GW$ self-energy and its application to defect calculations
• Formation energy of intrinsic defects in silicon from the Galitskii-Migdal formula