Journal
PHYSICAL REVIEW B
Volume 98, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.98.125143
Keywords
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Funding
- Stanford Energy 3.0
- LSU
- Louisiana Board of Regents Research Competitiveness Subprogram (RCS) [LEQSF (2017-20)-RD-A-08]
- Department of Energy [DE-SC0016239, SC00i6315]
- National Science Foundation EAGER Grant [NOA-AWD1004957]
- Simons Investigator Grants [ONR-N00014-14-1-0330, ARO MURI W911NF-12-1-0461, NSF-MRSEC DMR- 1420541]
- Packard Foundation
- Schmidt Fund for Innovative Research
- National Natural Science Foundation of China [11504117]
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Based on first-principles calculations, we show that stoichiometric TaSe3, synthesized in space group P2(1)/m, belongs to a three-dimensional strong topological insulator (TI) phase with Z(2) invariants (1; 100). The calculated surface spectrum shows clearly a single Dirac cone on surfaces, with helical spin texture at a constant-energy contour. To check the stability of the topological phase, strain effects have been systematically investigated, showing that many topological phases survive in a wide range of the strains along both the a and c axes, such as strong TI, weak TI, and Dirac semimetal phases. TaSe3 provides us an ideal platform for experimental study of topological phase transitions. More interestingly, since superconductivity in TaSe3 has been reported for a long time, the coexistence of topological phases and a superconducting phase suggests that TaSe3 is a realistic system to study the interplay between topological and superconducting phases in the future.
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