| Texto completo | |
| Autor(es): |
Matusalem, Filipe
[1]
;
Bechstedt, Friedhelm
[2]
;
Guilhon, Ivan
[1]
;
Marques, Marcelo
[1]
;
Teles, Lara K.
[1]
Número total de Autores: 5
|
| Afiliação do(s) autor(es): | [1] Aeronaut Inst Technol ITA, Grp Semicond Mat & Nanotechnol GMSN, BR-12228900 Sao Jose Dos Campos, SP - Brazil
[2] Friedrich Schiller Univ, Inst Festkorpertheorie & Opt, Max Wien Pl 1, D-07743 Jena - Germany
Número total de Afiliações: 2
|
| Tipo de documento: | Artigo Científico |
| Fonte: | JOURNAL OF PHYSICS-CONDENSED MATTER; v. 33, n. 43 OCT 27 2021. |
| Citações Web of Science: | 0 |
| Resumo | |
We present a computationally efficient and accurate methodology to compute Z (2) topological invariants for systems without inversion symmetry including quasiparticle (QP) effects within the density functional theory (DFT)-1/2 method. The Wannier charge center evolution is applied to compute the Z (2) topological invariant and investigate the topological properties of group-IV graphene-like systems, graphene, silicene, germanene and stanene, whose inversion symmetry is broken by simultaneous functionalization with hydrogen and fluorine atoms. Different atomic arrangements are studied. The systems are stable with cohesive energy decreasing along the row from carbon to tin. A similar trend is observed for band gaps. The resulting topological invariants are compared with values obtained within conventional DFT and using a hybrid exchange-correlation functional. The variation of the results with the treatment of exchange and correlation demonstrates the importance of QP corrections for the prediction of the topological or trivial character. (AU) | |
| Processo FAPESP: | 12/50738-3 - Estudo de pontos quânticos através de cálculos de primeiros princípios |
| Beneficiário: | Ronaldo Rodrigues Pelá |
| Modalidade de apoio: | Auxílio à Pesquisa - Regular |