Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT
نویسندگان
چکیده
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-Bicocca, via R. Cozzi 55, 20125 Milan, Italy Center for Nano Science and Technology @Polimi, Istituto Italiano di Tecnologia, via Pascoli 70/3, 20133 Milano, Italy Dipartimento di Fisica, Università degli Studi di Milano, Via Celoria 16, Milano, Italy European Theoretical Spectroscopy Facility (ETSF)
منابع مشابه
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...
متن کاملA hybrid density functional theory (DFT) and ab initio study of α-Acyloxycarboxamides Derived from Indane-1, 2, 3-trione
α-acyloxycarboxamides are synthesized from three component Passerini reaction between indane-1,2,3-trione, isocyanides, and thiophenecarboxylic acids in quantitative yields. The structures of the final products were confirmed by IR, 1H and 13C NMR spectroscopy, mass spectrometry, and elemental analysis. The B3LYP/HF calculations for computation of 1H an...
متن کاملHole localization in Al doped silica: A DFT + U description.
Despite density functional theory (DFT) being the most widely used ab initio approach for studying the properties of oxide materials, the modeling of localized hole states in doped or defective oxides can be a challenge. The electronic hole formed when silica is doped with aluminum is such a defect, for which a DFT description of the atomic and electronic structures has previously been found to...
متن کاملAn Evaluation of Density Functional Theory and ab Initio Predictions for Bridge-Bonded Aluminum Compounds
Ab initio and density functional methods have been employed to study bridge bonding of aluminum compounds. Results for geometry optimizations and vibrational frequency calculations are found to be consistent with the recent literature. Heats of formation for the aluminum compounds dimethylaluminum hydride and trimethylaluminum are poorly described with density functional theory (DFT) methods in...
متن کاملAn experimental and theoretical study on the physical properties of Al doped ZnO thin films
In this research, ZnO thin films with Al impurity as dopant were coated onto cleaned glass substrates by the spray pyrolysis technique. Crystal structure of the thin films was studied via XRD, and UV-vis spectroscopy was carried out to investigate their optical properties. Finally, in order to study the effect of Al impurity in ZnO thin films, the band structures of both pure and doped systems ...
متن کامل