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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, School of Engineering Sciences (SCI), Applied Physics, Materials and Nanophysics. 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 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 106, no 12, article id 125112Article in journal (Refereed) 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.

Place, publisher, year, edition, pages
American Physical Society (APS) , 2022. Vol. 106, no 12, article id 125112
National Category
Condensed Matter Physics
Identifiers
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
Note

QC 20230131

Available from: 2023-01-31 Created: 2023-01-31 Last updated: 2023-01-31Bibliographically approved

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Sadhukhan, Banasree

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