Ab-initio valence band spectra of Al, In doped ZnO

Valence-Band Ordering in ZnO

Ab initio calculations of the O1s XPS spectra of ZnO and Zn oxo compounds.

O1s core level binding energies of oxygen atoms in bulk ZnO, at different ZnO surfaces, and in some Zn oxo compounds were calculated by means of wave function based quantum chemical ab initio methods. Initial and final state effects were obtained by Koopmans' theorem and at the DeltaSCF level, respectively. After correction for scalar relativistic effects and electron correlation, the calculate...

Optical and energy-loss spectra of MgO, ZnO, and CdO from ab initio many-body calculations

We compute optical properties including excitonic effects for the equilibrium polymorphs of three group-II metal monoxides by solving the Bethe-Salpeter equation. The underlying electronic structures are based on results of a recently developed GW approach starting from a hybrid exchange-correlation functional. The resulting quasiparticle band structures are discussed with respect to their mapp...

Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT

X iv :1 50 9. 02 72 2v 2 [ co nd -m at .m tr lsc i] 7 O ct 2 01 5 Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT Matteo Gerosa, Cristiana Di Valentin, Carlo Enrico Bottani, 3, a) Giovanni Onida, 5 and Gianfranco Pacchioni Department of Energy, Politecnico di Milano, via Ponzio 34/3, 20133 Milano, Italy Dipartimento di Scienza dei Materiali, Università di Milano...

Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT.

We investigate the long-standing problem of hole localization at the Al impurity in quartz SiO2, using a relatively recent DFT hybrid-functional method in which the exchange fraction is obtained ab initio, based on an analogy with the static many-body COHSEX approximation to the electron self-energy. As the amount of the admixed exact exchange in hybrid functionals has been shown to be determin...