| Full text | |
| Author(s): |
de Lazaro, Sergio Ricardo
;
Rosa, Guilherme Bonifacio
;
Pontes Ribeiro, Renan Augusto
;
da Silveira Lacerda, Luis Henrique
;
de Oliveira, Marisa Carvalho
;
Longo, Elson
Total Authors: 6
|
| Document type: | Journal article |
| Source: | COMPUTATIONAL MATERIALS SCIENCE; v. 214, p. 6-pg., 2022-08-04. |
| Abstract | |
Superconductivity is one of the most interesting electrical phenomena found in Physical Science. The null electrical resistance provides a unique free displacement for the electrons into the material. TiSe2 is a superconductor material below 4K, creating a charge density wave as electrical propagation. Gaussian basis sets or exchange-correlation functionals poorly described the high interaction distance as van der Waals force because of low exchange-correlation energy. One physical-mathematical tool to indicate long-range distance is the Grimme's or D3 dispersion. In this work, quantum simulations based on DFT using periodic models depicted in CRYSTAL17 code investigated the TiSe2 material regarding PBE0, HSE06, and B3LYP functionals and Grimme's dispersion. In particular, the high covalent feature on the Ti-Se chemical bond is challenging for DFT functionals, while van der Waals interaction between lamellas is essential for crystalline structure. Then, relative errors quantified the functional descriptions to evaluate the influence of hybrid and parameterized hybrid functionals on this critical material's structural, electronic, and vibrational properties. (AU) | |
| FAPESP's process: | 20/03780-0 - Theoretical and computational studies of semiconductor materials with photocatalytic potential |
| Grantee: | Luis Henrique da Silveira Lacerda |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 21/01651-1 - CDMF - Functional Materials Development Center: theoretical study of multifunctional materials with potential antiviral application |
| Grantee: | Marisa Carvalho de Oliveira |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 13/07296-2 - CDMF - Center for the Development of Functional Materials |
| Grantee: | Elson Longo da Silva |
| Support Opportunities: | Research Grants - Research, Innovation and Dissemination Centers - RIDC |
| FAPESP's process: | 16/23891-6 - Computer modeling of condensed matter |
| Grantee: | Alex Antonelli |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 17/26105-4 - Multi-user equipment approved in grant 2016/23891-6 high performace computational cluster |
| Grantee: | Alex Antonelli |
| Support Opportunities: | Multi-user Equipment Program |