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Communication: Hole localization in Al-doped quartz SiO2 within ab initio hybrid-functional DFT
Matteo Gerosa, Cristiana Di Valentin, Carlo Enrico Bottani +2
We investigate the long-standing problem of the hole localization at the Al impurity in quartz SiO, using a relatively recent DFT hybrid-functional method in which the exchange…
Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: the case of oxygen vacancies in metal oxides
Matteo Gerosa, Carlo Enrico Bottani, Lucia Caramella +3
We investigate the behavior of oxygen vacancies in three different metal-oxide semiconductors (rutile and anatase TiO2, monoclinic WO3, and tetragonal ZrO2) using a recently propos…
Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against band structure calculations and experiments
Matteo Gerosa, Carlo Enrico Bottani, Lucia Caramella +3
We investigate band gaps, equilibrium structures, and phase stabilities of several bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO2,ZrO2, and WO3. We are particularly con…
- electronic structure, optical and magneto-optical properties of digital ferromagnetic heterostructures
Patrizia Rosa, Davide Sangalli, Giovanni Onida +1
We report on a theoretical study of the electronic, optical and magneto-optical properties of digital ferromagnetic hetero-structures based on --doped . We consider d…