51 citations · 155 across the 7 of their papers we have counts for
7 papers
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…
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…
Electronic properties and hyperfine fields of nickel-related complexes in diamond
R. Larico, J. F. Justo, W. V. M. Machado +1
We carried out a first principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and inte…
Functionalized adamantane: fundamental building blocks for nanostructure self-assembly
Joelson Cott Garcia, João F. Justo, Wanda V. M. Machado +1
We report first principles calculations on the electronic and structural properties of chemically functionalized adamantane molecules, either in isolated or crystalline forms. Boro…
Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers
Joelson Cott Garcia, João F. Justo, Wanda V. M. Machado +1
We performed a first principles total energy investigation on the structural, electronic, and vibrational properties of adamantane molecules, functionalized with amine and ethanami…