The emerging field of spintronics relies on the manipulation of electron spin in order to use it in spin-based electronics. Such a paradigm change has to tackle several challenges including finding materials with sufficiently long spin lifetimes and materials which are efficient in generating pure spin currents. This thesis predicts that two types of material families could be a solution to the aforementioned challenges: complex oxides and bismuth based materials. We derived a general approach for constructing an effective spin-orbit Hamiltonian which is applicable to all nonmagnetic materials. This formalism is useful for calculating spin-dependent properties near an arbitrary point in momentum space. We also verified this formalism through comparisons with other approaches for III-V semiconductors, and its general applicability is illustrated by deriving the spin-orbit interaction and predicting spin lifetimes for strained SrTiO3 and a two-dimensional electron gas in SrTiO3 (such as at the LaAIO3/SrTiO3 interface). Our results suggest robust spin coherence and spin transport properties in SrTiO3 related materials even at room temperature. In the second part of the study we calculated intrinsic spin Hall conductivities for bismuth-antimony Bi1-xSbx semimetals with strong spin-orbit couplings, from the Kubo formula and using Berry curvatures evaluated throughout the Brillouin zone from a tight-binding Hamiltonian. Nearly crossing bands with strong spin-orbit interaction generate giant spin Hall conductivities in these materials, ranging from 474 ((ћ/e)Ω-1cm-1) for bismuth to 96((ћ/e)Ω-1cm-1) for antimony; the value for bismuth is more than twice that of platinum. The large spin Hall conductivities persist for alloy compositions corresponding to a three-dimensional topological insulator state, such as Bi0.83Sb0.17. The spin Hall conductivity could be changed by a factor of 5 for doped Bi, or for Bi0.83Sb0.17, by changing the chemical potential by 0.5 eV, suggesting the potential for doping or voltage tuned spin Hall current. We have also calculated intrinsic spin Hall conductivities of Bi2Se3 and Bi2Te3 topological insulators from an effective tight-binding Hamiltonian including two nearest-neighbor interactions. We showed that both materials exhibit giant spin Hall conductivities calculated from the Kubo formula in linear response theory and the clean static limit. We conclude that bismuth-antimony alloys and bismuth chalcogenides are primary candidates for efficiently generating spin currents through the spin Hall effect.

This thesis describes two topological phases of matter, the Weyl semimetal and the line node semimetal, that are related to but distinct from topological insulator phases. These new topological phases are semimetallic, having electronic energy bands that touch at discrete points or along a continuous curve in momentum space. These states are achieved by breaking time-reversal symmetry near a transition between an ordinary insulator and a topological insulator, using a model based on alternating layers of topological and ordinary insulators, which can be tuned close to the transition by choosing the thicknesses of the layers. The semimetallic phases are topologically protected, with corresponding topological surface states, but the protection is due to separation of the band-touching points in momentum space and discrete symmetries, rather than being protected by an energy gap as in topological insulators. The chiral surface states of the Weyl semimetal give it a non-zero Hall conductivity, while the surface states of the line node semimetal have a flat energy dispersion in the region bounded by the line node. Some transport properties are derived, with a particular emphasis on the behaviour of the conductivity as a function of the impurity concentrations and the temperature.

This thesis describes two topological phases of matter, the Weyl semimetal and the line node semimetal, that are related to but distinct from topological insulator phases. These new topological phases are semimetallic, having electronic energy bands that touch at discrete points or along a continuous curve in momentum space. These states are achieved by breaking time-reversal symmetry near a transition between an ordinary insulator and a topological insulator, using a model based on alternating layers of topological and ordinary insulators, which can be tuned close to the transition by choosing the thicknesses of the layers. The semimetallic phases are topologically protected, with corresponding topological surface states, but the protection is due to separation of the band-touching points in momentum space and discrete symmetries, rather than being protected by an energy gap as in topological insulators. The chiral surface states of the Weyl semimetal give it a non-zero Hall conductivity, while the surface states of the line node semimetal have a flat energy dispersion in the region bounded by the line node. Some transport properties are derived, with a particular emphasis on the behaviour of the conductivity as a function of the impurity concentrations and the temperature.

Functional materials are essential to human welfare and to provide foundations for emerging industries. As an alternative route to experimental materials discovery, computational materials designs are playing an increasingly significant role in the whole discovery process. In this work, we use an in-house developed python utility: PAOFLOW, which generates finite basis Hamiltonians from the projection of first principles plane-wave pseudopotential wavefunctions on pseudo atomic orbitals(PAO) for post-process calculation on various properties such as the band structures, density of states, complex dielectric constants, diffusive and anomalous spin and charge transport coefficients. In particular, we calculated the dielectric function of Sr-, Pb-, and Bi-substituted BaSnO3 over wide concentration ranges. Together with some high-throughput experimental study, our result indicates the importance of considering the mixed-valence nature and clustering effects upon substitution of BaSnO3 with Pb and Bi. We also studied two prototype ferroelectric rashba semiconductors, GeTe and SnTe, and found the spin Hall conductivity(SHC) can be large either in ferroelectric or paraelectric structure phase. Upon doping, the polar displacements in GeTe can be sustained up to a critical hole concentration while the tiny distortions in SnTe vanish at a minimal level of doping. Moreover, we investigated the sensitivity of two dimensional group-IV monochalcogenides to external strain and doping, which reveal for the first time giant intrinsic SHC in these materials, providing a new route for the design of highly tunable spintronics devices based on two-dimensional materials.

Submitted by Maike Costa (maiksebas@gmail.com) on 2017-07-05T15:11:27Z No. of bitstreams: 1 arquivototal.pdf: 2690472 bytes, checksum: ac47355a688d2ccef5bffacce1f69e45 (MD5) / Made available in DSpace on 2017-07-05T15:11:27Z (GMT). No. of bitstreams: 1 arquivototal.pdf: 2690472 bytes, checksum: ac47355a688d2ccef5bffacce1f69e45 (MD5) Previous issue date: 2017-03-17 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior - CAPES / Conselho Nacional de Pesquisa e Desenvolvimento Científico e Tecnológico - CNPq / In this work, we study the e ects of torsion due a topological defect distribution (screw dislocations) in the dynamics of a free particle with spin in an elastic solid. When a particle moves in this medium, the e ect of the torsion associated with the distribution of defects is analogous to that of an applied magnetic eld, but with some subtle di erences. In order to understand the quantum behavior of the particle in this system, we rst turn to the classical part, calculating its equations of motion and tracing its trajectory through the geodesics, proving the behavior analogous to that of an applied magnetic eld generating the elastic Landau levels, nevertheless such particle can not be con ned to two dimensions. Spinning particles are subjected to the spin-torsion coupling similar to the Zeeman e ect, with the characteristic of being insensitive to the charge signal. A possible application, treated in this study, for this defect density, is in the Hall conductivity of the Integer Quantum Hall E ect, which we call elastic Hall-like conductivity. In order to have a better physical intuition of this problem, we plot some graphs of the elastic Hall-like conductivity as a function of temperature and chemical potential. / Neste trabalho, estudamos os efeitos da torção devido a uma distribuição de defeitos topológicos (deslocações parafuso) na dinâmica de uma partícula livre com spin em um solido elástico. Quando uma partícula se movimenta neste meio, o efeito da torção associado a distribuição de defeitos e análogo ao de um campo magnético aplicado, porem com algumas Sutis diferenças. Para entendermos o comportamento quântico da partícula neste sistema, Primeiramente nos voltamos para a parte clássica, calculando suas equações de movimento e Trancando sua trajetória através das geodésicas, armando o comportamento análogo ao de um campo magnético aplicado gerando os níveis de Landau elásticos, porém tal partícula não pode ser com nada em duas dimensões. Partículas com spin estão sujeitas ao acoplamento entre spin e torção ao semelhante ao efeito Zeeman, com a característica de serem insensíveis ao sinal da carga. Uma possível aplicação, abordada neste trabalho, para esta densidade de defeitos, Está na condutividade Hall do efeito Hall quântico inteiro, a qual chamou de condutividade Hall elástico. Para termos uma melhor intuicão física do problema, traçamos alguns gracos da condutividade Hall elástica em relação a temperatura e ao potencial químico.