Computational experiments based on density functional theory (DFT) constitute a valuable
tool for the study of atomistic properties of materials for a long time. This short review is …

The calculations based on density functional theory (DFT) have been employed to study
electronic and optical properties of the MWO 4 (M= Ca, Sr or Ba) compounds with scheelite …

Abstract Bismuth silicate (Bi 4 Si 3 O 12, BSO) crystal is considered as a promising
candidate for fabricating dual-readout calorimeters. Ta 2 O 5 doped BSO crystals were …

Intrinsic defects are known to greatly affect the structural and electronic properties of
scintillators thereby impacting performance when these materials are in operation. In order …

Abstract Density Functional Theory (DFT) calculations were conducted to explore the
electronic, optical, and photovoltaic properties of the NaBiS 2 compound with orthorhombic …

Abstract This article uses Materials Studio software, based on first-principles and density
functional theory, to calculate and analyze the impact of Gd 3+ doping on the crystal …

Calculations based on the density functional theory (DFT) have been realized to study the
electronic and optical properties of the Ni 3 TeO 6 compound with a hexagonal crystal …

Neste trabalho, foram realizados cálculos para determinar a massa efetiva dos portadores
de carga dos semicondutores GaAs e InP. Os cálculos foram realizados utilizando os …

Neste trabalho, foram estudadas as das propriedades estruturais, eletrônicas, magnéticas e
ópticas dos compostos hexagonais multiferróicos LuMnO3 e HoMnO3. Esses materiais com …