178 citations · 285 across the 2 of their papers we have counts for
3 papers
cond-mat.mtrl-sci2015★ 107 cited
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…
cond-mat.mtrl-sci2015★ 178 cited
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…
cond-mat.mtrl-sci2012
Theoretical spectroscopy of realistic condensed matter systems
Lucia Caramella
This thesis is devoted to ab initio calculations of ground and excited state properties of different systems within density functional theory and time dependent density functional…