Journal
PHYSICAL REVIEW B
Volume 93, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.93.201114
Keywords
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Funding
- Ministry of Science and Technology of China
- National Natural Science Foundation of China [11334006]
- NSF [DMR-14-08838]
- [DMR-15-06119]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1408838] Funding Source: National Science Foundation
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Based on first-principles calculations and an effective Hamiltonian analysis, we systematically investigate the electronic and topological properties of alkaline-earth compounds AX(2) (A = Ca, Sr, Ba; X = Si, Ge, Sn). Taking BaSn2 as an example, we find that when spin-orbit coupling is ignored, these materials are three-dimensional topological nodal-line semimetals characterized by a snakelike nodal loop in three-dimensional momentum space. Drumheadlike surface states emerge either inside or outside the loop circle on the (001) surface depending on surface termination, while complicated double-drumhead-like surface states appear on the (010) surface. When spin-orbit coupling is included, the nodal line is gapped and the system becomes a topological insulator with Z(2) topological invariants (1;001). Since spin-orbit coupling effects are weak in light elements, the nodal-line semimetal phase is expected to be achievable in some alkaline-earth germanides and silicides.
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