Tuning Valley Degeneracy with Band Inversion

Valley degeneracy is a key feature of the electronic structure that benefits the thermoelectric performance of a material. Despite recent studies which claim that high valley degeneracy can be achieved...

Topological phonons and electronic structure of Li2BaSi class of semimetals

Extension of the topological concepts to the Bosonic systems has led to the prediction of topological phonons in materials. Here we discuss the topological phonons and electronic structure of Li2BaX (X = Si, Ge, Sn, and Pb) materials using first-principles theoretical modelling. A careful analysis of the phonon spectrum of Li2BaX reveals an optical mode inversion with the formation of nodal line states in the Brillouin zone. Our electronic structure results reveal a double band inversion at the Γ point with the formation of inner nodal-chain states in the absence of spin-orbit coupling (SOC). Inclusion of the SOC opens a materials-dependent gap at the band crossing points and transitions the system into a trivial insulator state. We also discuss the lattice thermal conductivity and transport properties of Li2BaX materials. Our results show that coexisting phonon and electron nontrivial topology with robust transport properties would make Li2BaX materials appealing for device applications.

Electronic properties of the topological insulators Bi₂Se₃ and Bi₂Te₃

<p>The three-dimensional topological insulators Bi₂Se₃ and Bi₂Te₃ are model systems of a new class of materials with an insulating bulk and gapless surface states. Their small band gaps and the heavy elements are essential for the topologically non-trivial band structure, but these features are similarly responsible for other remarkable properties, such as their high thermoelectric performance. This thesis investigates the electronic properties of the topological insulators Bi₂Se₃ and Bi₂Te₃ with a broad range of experimental methods. Ferromagnetism in Mn doped Bi₂Te₃ is shown to disappear under sample sintering. A surprisingly large magnetoresistance and a charge carrier independent change in the sign of the thermopower with increasing Mn content are discussed.¹²⁵Te nuclear magnetic resonance (NMR) of Bi₂Te₃ single crystals suggest an unusual electronic spin susceptibility and complex NMR shifts. The quadrupole interaction of ²⁰⁹Bi nuclei in Bi₂Se₃ single crystals is shown to be a signature of the band inversion in quantitative agreement with first-principle calculations. Furthermore, it is proposed that the strong spin-orbit coupling of conduction electrons causes a non-trivial orientation dependent quadrupole splitting of the ²⁰⁹Bi resonance.</p>

Confinement Properties of the 3D Topological Insulators Bi₂Se₃, Bi₂Te₃, and Sb₂Te₃

<p>Recent discoveries have spurred the theoretical prediction and experimental realization of novel materials that have topological properties arising from band inversion. Such topological insulators have conductive surface or edge states but are insulating in the bulk. How the signatures of topological behavior evolve when the system size is reduced is noteworthy from both a fundamental and an application-oriented point of view, as such understanding may form the basis for tailoring systems to be in specific topological phases. This thesis investigates the softly confined topological insulator family of Bi₂Se₃ and its properties when subjected to an in-plane magnetic field. The model system provides a useful platform for systematic study of the transition between the normal and the topological phases, including the development of band inversion and the formation of massless-Dirac-fermion surface states. The effects of bare size quantization, two-dimensional-subband mixing, and electron-hole asymmetry are disentangled and their corresponding physical consequences elucidated. When a magnetic field is present, it is found that the Dirac cone which is formed in surface states, splits into two cones separated in momentum space and that these cones exhibit properties of Weyl fermions. The effective Zeeman splitting is much larger for the surface states than for the bulk states. Furthermore, the g-factor of the surface states depends on the size of the material. The mathematical model presented here may be realizable experimentally in the frame of optical lattices in ultra cold atom gases.</p>

Electronic properties of the topological insulators Bi₂Se₃ and Bi₂Te₃

<p>The three-dimensional topological insulators Bi₂Se₃ and Bi₂Te₃ are model systems of a new class of materials with an insulating bulk and gapless surface states. Their small band gaps and the heavy elements are essential for the topologically non-trivial band structure, but these features are similarly responsible for other remarkable properties, such as their high thermoelectric performance. This thesis investigates the electronic properties of the topological insulators Bi₂Se₃ and Bi₂Te₃ with a broad range of experimental methods. Ferromagnetism in Mn doped Bi₂Te₃ is shown to disappear under sample sintering. A surprisingly large magnetoresistance and a charge carrier independent change in the sign of the thermopower with increasing Mn content are discussed.¹²⁵Te nuclear magnetic resonance (NMR) of Bi₂Te₃ single crystals suggest an unusual electronic spin susceptibility and complex NMR shifts. The quadrupole interaction of ²⁰⁹Bi nuclei in Bi₂Se₃ single crystals is shown to be a signature of the band inversion in quantitative agreement with first-principle calculations. Furthermore, it is proposed that the strong spin-orbit coupling of conduction electrons causes a non-trivial orientation dependent quadrupole splitting of the ²⁰⁹Bi resonance.</p>

Confinement Properties of the 3D Topological Insulators Bi₂Se₃, Bi₂Te₃, and Sb₂Te₃

<p>Recent discoveries have spurred the theoretical prediction and experimental realization of novel materials that have topological properties arising from band inversion. Such topological insulators have conductive surface or edge states but are insulating in the bulk. How the signatures of topological behavior evolve when the system size is reduced is noteworthy from both a fundamental and an application-oriented point of view, as such understanding may form the basis for tailoring systems to be in specific topological phases. This thesis investigates the softly confined topological insulator family of Bi₂Se₃ and its properties when subjected to an in-plane magnetic field. The model system provides a useful platform for systematic study of the transition between the normal and the topological phases, including the development of band inversion and the formation of massless-Dirac-fermion surface states. The effects of bare size quantization, two-dimensional-subband mixing, and electron-hole asymmetry are disentangled and their corresponding physical consequences elucidated. When a magnetic field is present, it is found that the Dirac cone which is formed in surface states, splits into two cones separated in momentum space and that these cones exhibit properties of Weyl fermions. The effective Zeeman splitting is much larger for the surface states than for the bulk states. Furthermore, the g-factor of the surface states depends on the size of the material. The mathematical model presented here may be realizable experimentally in the frame of optical lattices in ultra cold atom gases.</p>

Superconductivity in In-doped AgSnBiTe3 with possible band inversion

We investigated the chemical pressure effects on structural and electronic properties of SnTe-based material using partial substitution of Sn by Ag0.5Bi0.5, which results in lattice shrinkage. For Sn1−2x(AgBi)xTe, single-phase polycrystalline samples were obtained with a wide range of x. On the basis of band calculations, we confirmed that the Sn1−2x(AgBi)xTe system is basically possessing band inversion and topologically preserved electronic states. To explore new superconducting phases related to the topological electronic states, we investigated the In-doping effects on structural and superconducting properties for x = 0.33 (AgSnBiTe3). For (AgSnBi)(1−y)/3InyTe, single-phase polycrystalline samples were obtained for y = 0–0.5 by high-pressure synthesis. Superconductivity was observed for y = 0.2–0.5. For y = 0.4, the transition temperature estimated from zero-resistivity state was 2.4 K, and the specific heat investigation confirmed the emergence of bulk superconductivity. Because the presence of band inversion was theoretically predicted, and the parameters obtained from specific heat analyses were comparable to In-doped SnTe, we expect that the (AgSnBi)(1−y)/3InyTe and other (Ag, In, Sn, Bi)Te phases are candidate systems for studying topological superconductivity.

Magneto-transport evidence for strong topological insulator phase in ZrTe5

The identification of a non-trivial band topology usually relies on directly probing the protected surface/edge states. But, it is difficult to achieve electronically in narrow-gap topological materials due to the small (meV) energy scales. Here, we demonstrate that band inversion, a crucial ingredient of the non-trivial band topology, can serve as an alternative, experimentally accessible indicator. We show that an inverted band can lead to a four-fold splitting of the non-zero Landau levels, contrasting the two-fold splitting (spin splitting only) in the normal band. We confirm our predictions in magneto-transport experiments on a narrow-gap strong topological insulator, zirconium pentatelluride (ZrTe5), with the observation of additional splittings in the quantum oscillations and also an anomalous peak in the extreme quantum limit. Our work establishes an effective strategy for identifying the band inversion as well as the associated topological phases for future topological materials research.