SKM 2023 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 14: Development of Computational Methods: Thermodynamics and Local Chemistry, Electronic Structure
MM 14.6: Talk
Tuesday, March 28, 2023, 11:45–12:00, SCH A 251
Pressure-driven tunable properties of the small-gap chalcopyrite topological quantum material ZnGeSb2: A first-principles study — •Surasree Sadhukhan1, Banasree Sadhukhan2, and Sudipta Kanungo1 — 1Indian Institute of Technology Goa, 403401 Ponda, India — 2KTH Royal Institute of Technology, Stockholm
Search for new topological quantum materials is the demand to achieve substantial growth topological phase of matter. In this search process, theoretical prediction is crucial besides the obvious experimental verification. The divination of topological properties in already well-known narrow gap semiconductors is flourishing in quantum material science. We revisited the semiconductor compound in the chalcopyrite series, some of which were potential topological materials. Using this density functional theory-based first-principles calculations, we report a strong topologically nontrivial phase in chalcopyrite ZnGeSb 2, which can act as a model system of strained HgTe. The estimates reveal the non-zero topological invariant (Z 2 ), Dirac cone crossing in the surface spectral functions with spin-momentum locked spin texture. We also report the tunable topological properties from nontrivial to trivial phases under moderate hydrostatic pressure within *7 GPa. A minor modification of a lattice parameter is enough to achieve this topological phase transition easily accomplished in an experimental lab. We have incorporated the discontinuity in the tetragonal distortion of non-centrosymmetric ZnGeSb 2 to drive the topological quantum phase transition.