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American Physical Society, Physical review B, 15(94)

DOI: 10.1103/physrevb.94.155121

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Topological semimetal to insulator quantum phase transition in the Zintl compoundsBa2X(X=Si,Ge)

Journal article published in 2016 by Ziming Zhu, Mingda Li, Ju Li ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

By first-principles calculations, we find that Ba[subscript 2]X(X=Si,Ge) hosts a topological semimetal phase with one nodal ring in the k[subscript x]=0 plane, which is protected by the glide mirror symmetry when spin-orbit coupling (SOC) is ignored. The corresponding drumheadlike surface flat band appears on the (100) surface in surface Green's function calculation. Furthermore, a topological-semimetal-to-insulator transition is found. The nodal line semimetal would evolve into a topological insulator as SOC is turned on. The topologically protected metallic surface states emerge around the [bar over]Γ point, which could be tuned into the topologically trivial insulator state by more than 3% hydrostatic strain. These results reveal a category of materials showing quantum phase transition between topological semimetal and insulator, and tunability through elastic strain engineering. ; National Basic Research Program of China (973 Program) (Contract 2012CB619402) ; Xi’an Jiaotong University. 985 Project ; National Science Foundation (U.S.) (Grant DMR-1410636) ; Solid-State Solar-Thermal Energy Conversion Center ; United States. Dept. of Energy. Office of Basic Energy Sciences (Award DE-SC0001299/DE-FG02- 09ER46577)