| Full text | |
| Author(s): |
Matusalem, Filipe
[1]
;
Bechstedt, Friedhelm
[2]
;
Guilhon, Ivan
[1]
;
Marques, Marcelo
[1]
;
Teles, Lara K.
[1]
Total Authors: 5
|
| Affiliation: | [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
Total Affiliations: 2
|
| Document type: | Journal article |
| Source: | JOURNAL OF PHYSICS-CONDENSED MATTER; v. 33, n. 43 OCT 27 2021. |
| Web of Science Citations: | 0 |
| Abstract | |
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) | |