First principle based investigation of topological insulating phase in half-Heusler family NaYO (Y = Ag, Au, and Cu)

Kore, Ashish; Ara, Nisa; Singh, Poorva

doi:10.1088/1361-648x/ac57d7

Cited by 4 publications

(2 citation statements)

References 58 publications

(64 reference statements)

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“…This type of non-trivial inverted band orders involving -s, -p, and -d orbitals has also been observed in other HH compounds such as ScPtBi, LuPdBi, and other C1 b type HH oxides [13,46]. Such inverted band order is also observed in HH oxides NaYO (Y = Ag, Au, and Cu) [46].…”

Section: Electronic and Topological Propertiessupporting

confidence: 68%

Non-trivial topological phases in transition metal rich half-Heusler oxides

Dhori,

Sattigeri,

Jha

2023

J. Phys.: Condens. Matter

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Topological Insulators with gapless surface states and insulating bulk in non-centrosymmetric cubic systems have been extensively explored following the discovery of two-dimensional quantum spin hall eﬀect in zincblende HgTe. In such systems the negative band inversion strength EBIS (= EΓ6− EΓ8 < 0) governs the robustness of the non-trivial topological states at ambient conditions. Hence, realizing large negative values of EBIS has been a guiding motivation of several investigations reported in literature. Here, we present a material design approach which can be employed to realize large negative values of EBISin cubic materials such as half-Heusler (HH) oxides with 18 valence electron conﬁgurations. We explore 27 HH oxides of the form ABO (A = Li, K, Rb; B = Cu, Ag, Au) in α-, β-, and γ-phase (by placing transition metal atom at diﬀerent Wyckoﬀ positions) for their non-trivial topological phase. Oﬀ these three phases, we found that, the α-phase of nine HH oxides (wherein the transition metal atoms occupy 4a Wyckoﬀ positions in the crystal structure) is the most promising with non-trivial topological phase which is governed by the massdarwin fully relativistic eﬀects enhancing EBIS. Whereas the other phases were found to be either trivial semiconductors or semimetals or metals and most of them being dynamically unstable. We focus on RbAuO in α-phase with EBIS of 1.29 eV and the eﬀect of strain ﬁelds on the topological surface states of this compound. We conclude that the α-phase of HH oxide presented here can be synthesized experimentally for diverse room temperature applications in spintronics and nanoelectronics.

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Section: Electronic and Topological Propertiessupporting

confidence: 68%

Non-trivial topological phases in transition metal rich half-Heusler oxides

Dhori,

Sattigeri,

Jha

2023

J. Phys.: Condens. Matter

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“…In particular, non-centrosymmetric (NCS) compounds which lack the inversion symmetry exhibit different topological phases attributed to one of the two types of contribution to SOC, named as Dresselhaus (due to bulk-induced asymmetry) and Rashba effect (due to surface-induced asymmetry). − The NCS compounds with hexagonal crystal structure in the P 6̅2 m (no. 189) space group have bulk-induced asymmetry, and they are of great interest for topological phases.…”

Section: Introductionmentioning

confidence: 99%

Topological Phase Transition in Non-centrosymmetric LiCaBi Compound: A First-principles Study

Patel,

Dhori

et al. 2024

J. Phys. Chem. C

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The topological insulators (TIs) exhibiting robust edge/surface states are of great importance owing to their dissipation less spin transport. The non-centrosymmetric compounds exhibiting P6̅ 2m space group with bulk inversion asymmetry are scarcely explored for different topological phases. The present study employs density functional theory based on f irstprinciples to investigate the topological insulating phase in the LiCaBi compound. We applied biaxial strain along [110] direction and hydrostatic pressure through lattice expansion to realize the topological phase transition (TPT). To rule out the overestimation of band inversion using generalized gradient approximation (GGA), we have also used a more accurate hybrid functional (HSE06). The calculated Z 2 topological invariants, the evolution of Wannier charge centers, and Dirac-cone like surface states indicate the strong topological insulating nature of the LiCaBi compound, suggesting its potential applications in quantum computing, spintronics, nanoelectronics, etc. Our calculation also confirms the dynamical, mechanical, and thermal stability of the LiCaBi compound. Recently synthesized group I−II−V-based materials indicate the likelihood of LiCaBi synthesis. Our findings motivate further exploration of the topological phases in materials with the P6̅ 2m space group.

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