178 citations · 472 across the 7 of their papers we have counts for
3 papers · 1 filter
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…