211 citations · 958 across the 23 of their papers we have counts for
23 papers
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…
Stability of extended defects on boron nitride and graphene monolayers: the role of chemical environment
L. C. Gomes, S. S. Alexandre, H. Chacham +1
We perform ab initio calculations that indicate that the relative stability of antiphase boundaries (APB) with armchair and zigzag chiralities in monolayer boron nitride (BN) is de…
Non-hexagonal-ring defects and structures induced by strain in graphene and in functionalized graphene
Joice da Silva-Araújo, A. J. M. Nascimento, Hélio Chacham +1
We perform {\textit ab initio} calculations for the strain-induced formation of non-hexagonal-ring defects in graphene, graphane (planar CH), and graphenol (planar COH). We find th…
Correlated magnetic states in domain and grain boundaries in graphene
Simone S. Alexandre, A. D. Lucio, A. H. Castro Neto +1
Ab initio calculations indicate that while the electronic states introduced by grain boundaries in graphene are only partially confined to the defect core, a domain boundary introd…
Gap opening in topological-defect lattices in graphene
Joice da Silva-Araújo, H. Chacham, R. W. Nunes
Ab initio calculations indicate that topological-defect networks in graphene display the full variety of single-particle electronic structures, including Dirac-fermion null-gap sem…