Topological nodal line semimetals in the CaP 3 family of materials

By Qiunan Xu, R. Yu, Z. Fang, X. Dai, H. Weng. 2016

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By using first-principles calculations and a $k\ifmmode\cdot\else\textperiodcentered\fi{}p$ model analysis, we propose that the three-dimensional topological nodal line semimetal state can be realized in the ${\mathrm{CaP}}_{3}$ family of materials, which includes ${\mathrm{CaP}}_{3},{\mathrm{CaAs}}_{3},{\mathrm{SrP}}_{3},{\mathrm{SrAs}}_{3}$, and ${\mathrm{BaAs}}_{3}$, when spin-orbit coupling (SOC) is ignored. The closed topological nodal line near the Fermi energy is protected by time reversal symmetry and spatial inversion symmetry. Moreover, drumheadlike two-dimensional surface states are also obtained on the $c$-direction surface of these materials. When SOC is included, the gaps open along the nodal line and these materials become strong topological insulators with ${Z}_{2}$ indices as $(1;010)$.

Subfields: Atomic and Molecular Physics, and Optics, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/61411fad72603fda6a598bcd293e0f5efe2f3ac9