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Pressure-driven tunable properties of the small-gap chalcopyrite topological quantum material ZnGeSb2: A first-principles study
Indian Inst Technol Goa, Sch Phys Sci, Ponda 403401, India..
KTH, Skolan för teknikvetenskap (SCI), Tillämpad fysik, Material- och nanofysik. IFW Dresden, Inst Theoret Solid State Phys, Helmholtz str 20, D-01069 Dresden, Germany..ORCID-id: 0000-0002-3980-9208
Indian Inst Technol Goa, Sch Phys Sci, Ponda 403401, India..
2022 (engelsk)Inngår i: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 106, nr 12, artikkel-id 125112Artikkel i tidsskrift (Fagfellevurdert) Published
Abstract [en]

Search for new topological quantum materials is the demand of time and the theoretical prediction plays a crucial role besides the obvious experimental verification. Divination of topological properties in already well-known narrow gap semiconductors is a flourishing area in quantum material. In this view we revisited the semiconductor compound in the chalcopyrite series, with a very small gap near the Fermi energy. Using the density functional theory-based first-principles calculations, we report a strong topologically nontrivial phase in chalcopyrite ZnGeSb2, which can act as a model system of strained HgTe. The calculations reveal the nonzero topological invariant (Z2), the presence of Dirac cone crossing in the surface spectral functions with spin-momentum locked spin texture. We also study the interplay between the structural parameters and electronic properties, and report the tunable topological properties due to a very small band gap, from nontrivial to trivial phase under the application of moderate hydrostatic pressure within approximate to 7 GPa. A small modification of a lattice parameter is enough to achieve this topological phase transition which is easily accomplished in an experimental laboratory. The calculations show that a discontinuity in the tetragonal distortion of noncentrosymmetric ZnGeSb2 plays a crucial role in driving this topological phase transition. Our results are further collaborated with a low energy k center dot p model Hamiltonian to validate our abinitio findings. We showed that the evaluation of the model band energy dispersion under the hydrostatic pressure is consistent with the obtained results.

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American Physical Society (APS) , 2022. Vol. 106, nr 12, artikkel-id 125112
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URN: urn:nbn:se:kth:diva-322801DOI: 10.1103/PhysRevB.106.125112ISI: 000891296600002Scopus ID: 2-s2.0-85138455772OAI: oai:DiVA.org:kth-322801DiVA, id: diva2:1732550
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QC 20230131

Tilgjengelig fra: 2023-01-31 Laget: 2023-01-31 Sist oppdatert: 2023-01-31bibliografisk kontrollert

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