178 citations · 472 across the 7 of their papers we have counts for
7 papers
Prediction of 2D ferromagnetism and monovalent europium ions in the EuBr/graphene heterojunctions
Haoyi Tan, Guangcun Shan, Gianfranco Pacchioni
Europium, one of the rare earth elements, exhibits +2 and +3 valence states and has been widely used for magnetic modification of materials. Based on density functional theory calc…
Cluster Catalysis with Lattice Oxygen: Tracing Oxygen Transport from a Magnetite(001) Support onto Small Pt Clusters
Sebastian Kaiser, Farahnaz Maleki, Ke Zhang +6
Oxidation catalysis on reducible oxide-supported small metal clusters often involves lattice oxygen. In the present work, we trace the path of lattice oxygen from Fe3O4(001) onto s…
Structural and electronic properties of VO and MoO bulk and ultrathin layers
Tilak Das, Sergio Tosoni, Gianfranco Pacchioni
The structural and electronic properties of bulk, monolayer and ultrathin films of VO and MoO layered oxides have been studied with first-principles density functional…
Anisotropic Effects of Oxygen Vacancies on Electrochromic Properties and Conductivity of -Monoclinic WO
Matteo Gerosa, Cristiana Di Valentin, Giovanni Onida +2
Tungsten trioxide (WO) is a paradigmatic electrochromic material, whose peculiar optical properties in the presence of oxygen vacancies or intercalated alkali atoms have been o…
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…