Optical to UV spectra and birefringence ofSiO2andTiO2: First-principles calculations with excitonic effects

2008/07/11 by Hadley M. Lawler, H. M. Lawler, J. J. Rehr +8 · 2 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Anatase #Birefringence #Chemistry #Crystal Structures and Properties #Glass properties and applications #Materials science #Optics #Phase (matter) #Physics #Quantum mechanics #Spectral line #Ultraviolet #cond-mat.mtrl-sci #cond-mat.other

paper · pdf · doi:10.1103/physrevb.78.205108

8 figures

arxiv created 2008/07/11 · openalex publication_date 2008/11/12 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/06

Abstract

A first-principles approach is presented for calculations of optical, ultraviolet spectra including excitonic effects. The approach is based on Bethe-Salpeter equation calculations using the NBSE code combined with ground-state density-functional theory calculations from the electronic structure code ABINIT. Test calculations for bulk Si are presented, and the approach is illustrated with calculations of the optical spectra and birefringence of \ensuremathα-phase SiO₂ and the rutile and anatase phases of TiO₂. An interpretation of the strong birefringence in TiO₂ is presented.

Citations

• New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem
• TheGWmethod
• Electron-hole excitations and optical spectra from first principles
• Electronic excitations: density-functional versus many-body Green’s-function approaches
• Iterative minimization techniques forab initiototal-energy calculations: molecular dynamics and conjugate gradients
• Self-Consistent Equations Including Exchange and Correlation Effects

Cited by

• Self-energy and excitonic effects in the electronic and optical properties ofTiO2crystalline phases
• Strongly bound excitons in anatase TiO2 single crystals and nanoparticles