A quantum-mechanical investigation of oxygen vacancies and copper doping in the orthorhombic CaSnO3 perovskite Abstract: In this study we explore the implications of oxygen vacancy formation and of copper doping in the orthorhombic CaSnO3 perovskite, by […]
Computational procedure to an accurate DFT simulation to solid state systems Abstract: The density functional theory has become increasingly common as a methodology to explain the properties of crystalline materials because of the improvement in […]
Computational Chemistry Meets Experiments for Explaining the Geometry, Electronic Structure, and Optical Properties of Ca10V6O25 Abstract: In this paper, we present a combined experimental and theoretical study to disclose, for the first time, the structural, electronic, […]
A DFT investigation of the role of oxygen vacancies on the structural, electronic and magnetic properties of ATiO(3) (A = Mn, Fe, Ni) multiferroic materials Abstract: In order to achieve deep insight into the multiferroic behavior […]
Electronic structure of GaN nanotubes Abstract: Nanotube properties are strongly dependent on their structures. In this study, gallium nitride nanotubes (GaNNTs) are analyzed in armchair and zigzag conformations. The wurtzite GaN (0001) surface is used to […]
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