High-Throughput Screening and Automated Processing toward Novel Topological Insulators.
J Phys Chem Lett
; 9(21): 6224-6231, 2018 Nov 01.
Article
in En
| MEDLINE
| ID: mdl-30336065
ABSTRACT
The bottleneck of current studies on topological insulators is to identify better materials that can be fabricated into devices more feasibly. To search for novel topological materials, we developed a high-throughput framework that can be utilized to screen for candidates with known crystal structures and further showcase topological properties based on automated construction of Wannier functions. We have applied our methods to ternary compounds of Bi, Sb, and nitrides as a representative sample. The topological properties are characterized by the surface states, verified by auxiliary evaluation of the Z2 topological invariant. We successfully identified seven topological insulators. Our work paves the way to design novel topological materials.
Full text:
1
Collection:
01-internacional
Database:
MEDLINE
Type of study:
Diagnostic_studies
/
Screening_studies
Language:
En
Journal:
J Phys Chem Lett
Year:
2018
Document type:
Article
Affiliation country:
China