2019/05/24 by Raghottam M. Sattigeri, Sharad Babu Pillai, Sattigeri, Raghottam M +5
Materials Science · Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Graphene research and applications #Materials Science (cond-mat.mtrl-sci) #Metamaterials and Metasurfaces Applications #Topological Materials and Phenomena
paper · pdf · doi:10.48550/arxiv.1905.10103
openalex publication_date 2019/05/24 · openalex created_date 2019/05/29 · openalex updated_date 2026/07/28
Topological Insulators (TI) exhibit robust spin-locked dissipationless Fermion transport along the surface states. In the current study, we use first-principles calculations to investigate a Topological Phase Transition (TPT) in a Half-Heusler (HH) compound LiMgBi driven by a Volume Expansive Pressure (VEP) which is attributed to the presence of, intrinsic voids, thermal perturbations and/or due to a phenomena known as cavity nuclei. We find that, the dynamically stable face-centred cubic (FCC) structure of LiMgBi (which belongs to the F43m[216] space group), undergoes TPT beyond a critical VEP at 4.0%. The continuous application of VEP from 0.0% to 8.0% results in a phase transition from a, band insulator to a Dirac semi-metal nature. Qualitatively, the Dirac cone formation and band inversion along the high symmetry point \mathbfΓ in the Brillouin Zone (BZ) are analysed in terms of Electronic Band Structure (EBS) and Projected Local Density of States (LDOS). The TPT is further characterised by the ℤ2 invariant, (ν0, ν1 ν2 ν3) ≡ (1, 0 0 0) along the (0001) surface which indicates quantitatively that, HH LiMgBi is a strong TI. We hence propose, HH LiMgBi (known for its piezoelectric, thermo-electric and semi-conducting applications) as a strong TI with potential multipurpose application in the field of electronics, spintronics and quantum computation.