211 citations · 958 across the 23 of their papers we have counts for
12 papers · 1 filter
Topologically-protected metallic states induced by a one-dimensional extended defect in a 2D topological insulator
E. N. Lima, T. M. Schmidt, R. W. Nunes
We report ab initio calculations showing that a single one-dimensional extended defect can originate topologically-protected metallic states in the bulk of two-dimensional topologi…
Theoretical chemistry of -graphyne: functionalization, symmetry breaking, and generation of Dirac-fermion mass
R. Longuinhos, E. A. Moujaes, S. S. Alexandre +1
We investigate the electronic structure and lattice stability of pristine and functionalized (with either hydrogen or oxygen) -graphyne systems. We identify lattice instabilitie…
Electronic structure of nanocones of boron nitrite
Sergio Azevedo, Mario S. C. Mazzoni, H. Chacham +1
We apply first-principles calculations to study the electronic structure of boron nitride nanocones with disclinations of different angles . Nanocones with odd values of $n…
A stacking-fault based microscopic model for platelets in diamond
C. R. Miranda, R. W. Nunes, A. Antonelli
We propose a new microscopic model for the planar defects in diamond commonly called platelets. This model is based on the formation of a metastable stacking fault, which…
Temperature effects on dislocation core energies in silicon and germanium
Caetano R. Miranda, Ricardo W. Nunes, A. Antonelli
Temperature effects on the energetics of the 90-degree partial dislocation in silicon and germanium are investigated, using non-equilibrium methods to estimate free energies, coupl…
Stability of antiphase line defects in nanometer-sized boron-nitride cones
Sergio Azevedo, Mario S. C. Mazzoni, Ricardo W. Nunes +1
We investigate the stability of boron nitride conical sheets of nanometer size, using first-principles calculations. Our results indicate that cones with an antiphase boundary (a l…