464 citations · 1.8k across the 24 of their papers we have counts for
6 papers · 1 filter
3d transition metal impurities in diamond: electronic properties and chemical trends
L. V. C. Assali, W. V. M. Machado, J. F. Justo
First principles calculations have been used to investigate the trends on the properties of isolated 3d transition metal impurities (from Sc to Cu) in diamond. Those impurities hav…
Stability and plasticity of silicon nanowires: the role of wire perimeter
J. . F. Justo, R. D. Menezes, L. V. C. Assali
We investigated the properties of stability and plasticity of silicon nanowires using molecular dynamics simulations. We considered nanowires with <100>, <110> and <112> growth dir…
Anomalous compressibility of ferropericlase throughout the iron spin crossover
R. M. Wentzcovitch, J. F. Justo, Z. Wu +3
The thermoelastic properties of ferropericlase Mg1-xFexO (x = 0.1875) throughout the iron high-to-low spin crossover have been investigated by first principles at Earth's lower man…
Lanthanide impurities in wide bandgap semiconductors: a possible roadmap for spintronic devices
G. Caroena, W. V. M. Machado, J. F. Justo +1
The electronic properties of lanthanide (from Eu to Tm) impurities in wurtzite gallium nitride and zinc oxide were investigated by first principles calculations, using an all elect…
Cobalt-related impurity centers in diamond: electronic properties and hyperfine parameters
R. Larico, L. V. C. Assali, W. V. M. Machado +1
Cobalt-related impurity centers in diamond have been studied using first principles calculations. We computed the symmetry, formation and transition energies, and hyperfine paramet…
Spin states of iron impurities in magnesium oxide under pressure: A possible intermediate state
R. Larico, L. V. C. Assali, J. F. Justo
Ferropericlase (Mg,Fe)O is a major lower mantle mineral, and studying its properties is a fundamental step toward understanding the Earth's interior. Here, we performed a first-pri…