389 citations
- Italian Institute of TechnologyIT97 papers
- Politecnico di MilanoIT67 papers
- Istituto di Fotonica e NanotecnologieIT17 papers
- Georgia Institute of TechnologyUS13 papers
- Sapienza University of RomeIT10 papers
- Harvard UniversityUS7 papers
- Los Alamos National LaboratoryUS6 papers
- National Research CouncilLK5 papers
- University of HoustonUS5 papers
- Center for Biomolecular NanotechnologiesIT4 papers
- École Polytechnique Fédérale de LausanneCH4 papers
- European Theoretical Spectroscopy FacilityBE4 papers
6 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…
Controlling the Electrical Properties of Undoped and Ta-doped TiO2 Polycrystalline Films via Ultra-Fast Annealing Treatments
Piero Mazzolini, Tolga Acartürk, Daniel Chrastina +4
We present a study on the crystallization process of undoped and Ta doped TiO2 amorphous thin films. In particular, the effect of ultra-fast annealing treatments in environments ch…
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…
Hierarchical Electrochemical Modeling and Simulation of Bio-Hybrid Interfaces
Emanuela Abbate, Matteo Porro, Thierry Nieus +1
In this article we propose and investigate a hierarchy of mathematical models based on partial differential equations (PDE) and ordinary differential equations (ODE) for the simula…
Periodic transmission peaks in non-periodic disordered one-dimensional photonic structures
Ilka Kriegel, Francesco Scotognella
A better understanding of the optical properties of a device structure characterized by a random arrangement of materials with different dielectric properties at a length scale com…