Hybrid density functional calculations of the band gap ofGaxIn1−xN

2009/07/12 by Xifan Wu, Eric J. Walter, Andrew M. Rappe +2 · 1 citation
Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Algorithm #Atom (system on chip) #Band gap #Computer science #Condensed matter physics #Density functional theory #Ga2O3 and related materials #GaN-based semiconductor devices and materials #Hybrid functional #Mathematical analysis #Mathematics #Order (exchange) #Physics #Quantum mechanics #Scheme (mathematics) #Semiconductor #Supercell #Ternary operation #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.80.115201

3 figures, 2 tables

arxiv created 2009/07/12 · openalex publication_date 2009/09/02 · arxiv updated 2015/05/13 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

Recent theoretical work has provided evidence that hybrid functionals, which include a fraction of exact (Hartree-Fock) exchange in the density functional theory exchange and correlation terms, significantly improve the description of band gaps of semiconductors compared with local and semilocal approximations. Based on a recently developed order-N method for calculating the exact exchange in extended insulating systems, we have implemented an efficient scheme to determine the hybrid functional band gap. We use this scheme to study the band gap and other electronic properties of the ternary compound In_1\ensuremath-xGa_xN using a 64-atom supercell model.

Citations

• Generalized Gradient Approximation Made Simple
• Rationale for mixing exact exchange with density functional approximations
• Optimized norm-conserving Hartree-Fock pseudopotentials for plane-wave calculations
• Maximally-localized generalized Wannier functions for composite energy bands

Cited by

• Enabling Large-Scale Condensed-Phase Hybrid Density Functional Theory Based Ab Initio Molecular Dynamics. 1. Theory, Algorithm, and Performance