title: First-principles optical spectra for F centers in MgO.
abstract: The study of the oxygen vacancy (F center) in MgO has been aggravated by the fact that the positively charged and the neutral vacancy (F+ and F0, respectively) absorb at practically identical energies. Here we apply many-body perturbation theory in the G0W0 approximation and the Bethe-Salpeter approach to calculate the optical absorption and emission spectrum of the oxygen vacancy in all three charge states. We observe unprecedented agreement between the calculated and the experimental optical absorption spectra for the F0 and F+ center. Our calculations reveal that not only the absorption but also the emission spectra of different charge states peak at nearly the same energy, which leads to a reinterpretation of the F center's optical properties.
authors.affiliation: Materials Department, University of California, Santa Barbara, California 93106, USA.
authors.forename: Patrick
authors.initials: P
authors.lastname: Rinke
authors.forename: André
authors.initials: A
authors.lastname: Schleife
authors.forename: Emmanouil
authors.initials: E
authors.lastname: Kioupakis
authors.forename: Anderson
authors.initials: A
authors.lastname: Janotti
authors.forename: Claudia
authors.initials: C
authors.lastname: Rödl
authors.forename: Friedhelm
authors.initials: F
authors.lastname: Bechstedt
authors.forename: Matthias
authors.initials: M
authors.lastname: Scheffler
authors.forename: Chris G
authors.initials: CG
authors.lastname: Van de Walle
mesh_terms: D003198:Computer Simulation; D008277:Magnesium Oxide / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D055095:Optics and Photonics / Q000379:methods*; D010100:Oxygen / Q000737:chemistry*; D011789:Quantum Theory; D013057:Spectrum Analysis / Q000379:methods
chemical_list: D008277:Magnesium Oxide; D010100:Oxygen