| Full text | |
| Author(s): |
Nascimento, Gabriel M.
;
Ogoshi, Elton
;
Fazzio, Adalberto
;
Acosta, Carlos Mera
;
Dalpian, Gustavo M.
Total Authors: 5
|
| Document type: | Journal article |
| Source: | SCIENTIFIC DATA; v. 9, n. 1, p. 18-pg., 2022-04-29. |
| Abstract | |
The development of spintronic devices demands the existence of materials with some kind of spin splitting (SS). In this Data Descriptor, we build a database of ab initio calculated SS in 2D materials. More than that, we propose a workflow for materials design integrating an inverse design approach and a Bayesian inference optimization. We use the prediction of SS prototypes for spintronic applications as an illustrative example of the proposed workflow. The prediction process starts with the establishment of the design principles (the physical mechanism behind the target properties), that are used as filters for materials screening, and followed by density functional theory (DFT) calculations. Applying this process to the C2DB database, we identify and classify 358 2D materials according to SS type at the valence and/or conduction bands. The Bayesian optimization captures trends that are used for the rationalized design of 2D materials with the ideal conditions of band gap and SS for potential spintronics applications. Our workflow can be applied to any other material property. (AU) | |
| FAPESP's process: | 17/02317-2 - Interfaces in materials: electronic, magnetic, structural and transport properties |
| Grantee: | Adalberto Fazzio |
| Support Opportunities: | Research Projects - Thematic Grants |
| FAPESP's process: | 19/04176-2 - Searching for new two dimensional materials: thermodynamic properties |
| Grantee: | Gabriel de Miranda Nascimento |
| Support Opportunities: | Scholarships in Brazil - Scientific Initiation |
| FAPESP's process: | 18/11856-7 - Interface-induced effects in quantum materials |
| Grantee: | Carlos Augusto Mera Acosta |
| Support Opportunities: | Scholarships in Brazil - Post-Doctoral |
| FAPESP's process: | 18/11641-0 - Machine learning methods applied to the study of interfaces between semiconductors |
| Grantee: | Elton Ogoshi de Melo |
| Support Opportunities: | Scholarships in Brazil - Doctorate (Direct) |