Since the discovery of the long-range ferromagnetic order in two-dimensional and multi-layered van der Waals crystals, and the observation of a nontrivial topology of the magnon bulk bands in the chromium trihalides, the bosonic honeycomb lattices have drawn significant attention within the condensed matter community. In this thesis, we employ a Heisenberg model with a Dzyaloshinsky-Moriya interaction in a honeycomb ferromagnetic lattice to study the properties of bulk and edge spin-wave excitations (magnon). By the Holstein-Primakoff transformations in the linear spin-wave approximation, the spin Hamiltonian is written as the bosonic equivalent of the Haldane model for spinless fermions. We present a simple bosonic tight binding formalism which allows us to obtain analytical solutions for the energy spectrum and wavefunctions. We investigate three basic boundaries in the honeycomb lattice: zigzag, bearded and armchair, and we derive analytical expressions for the energy band structure and wavefunctions for the bulk and edge states, and with both zero and nonzero Dzyaloshinsky-Moriya interaction. We find that in a lattice with a boundary, the intrinsic on-site interactions along the boundary sites generate an effective defect and this gives rise to Tamm-like edge states. If a nontrivial gap is induced, both Tamm-like and topologically protected edge states appear in the band structure. The effective defect can be strengthened by an external on-site potential, and the dispersion relation, velocity and magnon density of the edge states all become tunable. We also investigate the bond modulation in the bosonic Haldane model, where by introducing a Kekule bond modulation and with the analysis of the gap closing conditions and the bulk band inversions, we find a rich topological phase diagram for this system yet to be discovered. We identify four topological phases, verified by a numerical calculation of the Chern number, in terms of the Kekule modulation parameter and the Dzyaloshinsky-Moriya interaction. We present the bulk-edge correspondence for the magnons in a honeycomb lattice for both armchair and zigzag boundaries. We believed that our study in this thesis will be important for possible applications of magnons in data process devices such as magnonics.

Functional crystalline oxides with perovskite structure have a wide range of electrical properties such as ferroelectric, ferromagnetic, and superconductive, as well as unique properties that make them suited for a wide variety of applications including electro-optics, high-k dielectrics, and catalysis. Therefore, in order to realize the potential of perovskite oxides it is desirable to integrate them with semiconductors. Due to the high surface energy of oxides compared to that of semiconductors and the low number of oxides that are thermodynamically stable against SiO₂ formation, it has been extremely difficult to integrate epitaxial oxides with Si directly. However, in 1998, McKee and co-workers finally succeeded in depositing SrTiO₃ on Si directly using a Sr template via molecular beam epitaxy. This breakthrough opened the possibility of integrating the perovskite oxides with Si to realize potential device applications. In this dissertation, alkaline earth metal (Sr and Ba) templates on semiconductors, which enable epitaxial growth of complex oxides on semiconductors, are investigated using molecular beam epitaxy (MBE) for growth and in-situ X-ray/ultraviolet photoemission spectroscopy (XPS/UPS) for the electronic structure analysis. An epitaxial layer of SrTiO₃ on Si using such alkaline earth templates is used as a pseudo-substrate for the integration of perovskite oxides on Si. Through the use of post-deposition annealing as a function of oxygen pressure and annealing time, the strain relaxation behavior of epitaxial SrTiO₃ films grown on Si is also investigated to determine how the SiO₂ interlayer thickness affects the SrTiO₃ lattice constant. This ability to control strain relaxation can be used as a way to manipulate the properties of other perovskite oxides grown on SrTiO₃/Si. Additionally, SrTiO₃ can be made conductive by doping with La. Conductive SrTiO₃ can be used as a thermoelectric, a transparent conductive layer, and a quantum metal layer in a quantum metal field-effect transistor (QMFET). The structural, electrical, and optical properties of strained conductive La-doped SrTiO₃ are studied in order to understand the relation between elastic strain and electrical properties for electronic device applications. Oxide quantum well systems based on LaAlO₃/SrTiO₃ are also investigated using spectroscopic ellipsometry to understand how the quantum well layer structure affects the electronic structure. Such quantum well systems are good candidates for the monolithic integration of functional perovskites on semiconductors. Oxides quantum wells can be used in various device applications such as in quantum well cascade lasers, laser diodes and high performance transistors. As part of the growth optimization for high quality complex oxide heterostructures, the surface preparation of SrTiO₃ substrates using several different methods was also extensively studied using angle-resolved photoemission spectroscopy (ARPES). We found that acid-free water-based surface preparation is actually more effective at removing SrOx̳ crystallites and leaving the surface TiO₂-terminated compared to the more commonly used acid-based methods. / text

This work examines extended, point, and surface defects in GaN by means of electric force microscopy, photoluminescence and deep-level transient spectroscopy. Modeling of the surface band bending, its origin, and the effects of fabrication processing steps are discussed in the first part of the dissertation. Experimental results indicate that spontaneous polarization does not play a predominant role in GaN band bending. An increase of surface band bending due to annealing and etching was observed, while passivation did not produce changes. However, passivation did reduce reverse-bias leakage current by one to two orders of magnitude in GaN Schottky diodes. The optical properties of GaN were found to be sensitive to fabrication processing steps, most likely due to changes in the total density of surface states.The second part of this dissertation concerns the reduction of extended defects and associated deep levels in layers of GaN grown on different templates. Templates employing a low temperature GaN nucleation layer, epitaxial lateral overgrowth, and SiNx nanonetwork are compared in terms of deep level concentrations in the resulting GaN films. The concentrations of two types of traps, A (Ec-ET ~ 0.54-0.58 eV) and B (Ec-ET ~ 0.20-0.24 eV), were the highest for the sample with a low temperature nucleation layer and lowest for a sample with a 6 min SiNx deposition time. We surmise that the defects responsible for the dominant trap A are located along dislocation lines and form clusters.In the last part we investigate the piezoelectric and ferroelectric properties of PZT in Pb(Zr, Ti)O3(PZT)/GaN structures, and the effects of interface states. Sol-gel derived thin PZT films on GaN and Pt/Ti/SiO2/Si surfaces were studied by piezoresponse force microscopy (PFM), where quantitative characterization of piezoelectric properties of PZT films was performed. Superior piezoelectric properties of PZT/GaN/sapphire structures as compared to PZT/ Pt/Ti/SiO2/Si structures were observed and explained by a different preferred orientation of PZT. Despite the possible existence of a strong depolarization field at the PZT/GaN interface, we confirm with PFM the presence of a remanent polarization in PZT/GaN/sapphire structures.

This thesis focuses on the development of nonlinear optical techniques and the measurement of topological properties of the Weyl semimetals. The first portion of this thesis describes technical developments of the nonlinear optical spectroscopic probes rotational anisotropy second harmonic generation (RA-SHG) and transient grating. In our work on SHG, we describe a fast-reflective optic-based rotational anisotropy nonlinear harmonic generation spectrometer built upon synchronization of stepper motors and a voice-coil fast turning motor with data recorded by a data acquisition card. This device enables fast accumulation of significantly more data points than traditional SHG spectrometers and further allows spectral measurement over a broad wavelength range to be performed without optical realignment. We then describe the Fourier domain RA-SHG, allows direct measurements of the RA-SHG signal components of Cn symmetry. This method is based on the fast scanning RA-SHG device described above and operates by recording the nth harmonics of the fast scanning signal using a lock-in amplifier. Finally, we describe a novel method of performing transient grating measurements based on low power laser diodes, a laser diode pulser, a digital delay generator, and a data acquisition card. The RA-SHG technique was applied to the chiral Weyl semimetal RhSi, where a spectrum of the sole SHG tensor element χ(2) i jk was measured over the unprecedented 0.275-1.5 eV incoming photon energy range. Our data shows evidence of a strong surface state response and are detailed enough to reveal the second order corrections to the linear band structure as well as the Pauli blocking condition which was observed to occur at ∼630 meV. We also describe measurements of the linear photogalvanic effect (LPGE) and circular photogalvanic effect (CPGE) in RhSi deriving from topological Fermi arc states. While the magnitude of the CPGE response broadly matched theoretical predictions, the data also exhibit an inexplicably high degree of symmetry in the response as a function of incoming polarization in both CPGE and LPGE channels. Collaborative work on the SHG spectrum from TaAs is also described, from which we attribute the origin of the SHG response peak to the third cumulant of the Bloch wavefunction. Further collaborative studies of the CPGE in RhSi (111) revealed a response that was likely due to the topological band structure, but that also shows that the theoretically predicted quantized CPGE was not observed due to impurities and from contributions from sources other than the Weyl nodes. Finally, we briefly summarized how the crystal structure of PrAlGe1-xSix was revealed to be non-centrosymmetric using the RA-SHG technique. Transition from intrinsic to extrinsic anomalous Hall effect by tuning the dopant concentration x was studied in this ferromagnetic Weyl semimetal. / Physics

One of the main features of topological phases is the presence of robust boundary states that are protected by a topological invariant. Famous examples of such states are the chiral edge states of a Chern insulator, the helical edge states of a two-dimensional Z2 insulator, and the Fermi arcs of Weyl semimetals. Despite their omnipresence, these topological boundary states can typically only be theoretically investigated through numerical studies due to the lack of analytical solutions for their wave functions. In the rare cases that wave-function solutions are available, they only exist for simple fine-tuned systems or for semi-infinite systems. Exact solutions are, however, common in the field of flat bands physics, where they lead to an understanding of the bulk bands rather than the boundary physics. It is well known that fully-periodic lattices with a frustrated geometry host localized modes that have a constant energy throughout the Brillouin zone. These localized modes appear due to a mechanism referred to as destructive interference, which leads to the disappearance of the wave-function amplitude on certain lattice sites. Making use of this mechanism, it is shown in this licentiate thesis that exact wave-function solutions can also be found on d-dimensional geometrically frustrated lattices that feature (d − 1)-dimensional boundaries. These exact solutions localize to the boundaries when the frustrated lattice hosts a topological phase and correspond to the robust, topological boundary states. This licentiate thesis revolves around the publication, which describes the method to finding these exact, analytical solutions for the topological boundary states on geometrically frustrated lattices, which was authored by the author of this licentiate thesis together with Maximilian Trescher and Emil J. Bergholtz and published in Physical Review B on August 30, 2017 with the title Anatomy of topological surface states: Exact solutions from destructive interference on frustrated lattices. An introduction is given on topological phases in condensed matter systems focussing on those models of which explicit examples are given in the paper: two-dimensional Chern insulators and three-dimensional Weyl semimetals. Moreover, by making use of the kagome lattice as an example the appearance of localized and semi-localized modes on geometrically frustrated lattices is elaborated upon. The chapters in this licentiate thesis thus endeavor to provide the reader with the proper background to comfortably read, understand, place into context and judge the relevance of the work in the accompanying publication. The licentiate thesis finishes with an outlook where it is discussed that the method presented in the paper can be generalized to an even larger class of lattices and can also be applied to find exact solutions for higher-order topological phases such as corner and hinge states.

Confinement effect on semiconductor nanowires properties. Alexis Nduwimana 100 pages Directed by Dr. Mei-Yin Chou We study the effect of confinement on various properties of semiconductor nanowires. First, we study the size and direction dependence of the band gap of germanium nanowires. We use the density functional theory in the local density approximation. Results shows that the band gap decreases with the diameter The susceptibility of these nanowires is also computed. Second, we look at the confinement effect on the piezoelectric coefficients of ZnO and AlN nanowires. The Berry phase method is used. It is found that depending on passivation, thepiezoelectric effect can decrease or increase. Finally, we study the size and direction dependence of the melting temperature of silicon nanowires. We use the molecular dynamics with the Stillinger Weber potential. Results indicate that the melting temperature increases with the nanowire diameter and that it is direction dependent.

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Orientador: Bernardo Laks / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Fisica Gleb Wataghin / Made available in DSpace on 2018-08-11T12:54:31Z (GMT). No. of bitstreams: 1 Araujo_AlexandreAbdalla_D.pdf: 3128592 bytes, checksum: cb2ac303a68b8fb439a89a0ee1627986 (MD5) Previous issue date: 2008 / Resumo: A Física de superfícies, interfaces e filmes finos vem se desenvolvendo muito rapidamente nas últimas décadas com o aparecimento de inúmeras técnicas experimentais para estudo das propriedades de superfície. Por outro lado, tem ocorrido um grande avanço dos equipamentos de informática e dos métodos computacionais, com o desenvolvimento de novos algoritmos, os quais já permitem o estudo de sistemas mais complexos como interfaces, defeitos, filmes-finos e nanofios, contendo um número cada vez maior de átomos. Um considerável interesse em superfícies e na deposição de filmes finos sobre superfícies, envolvendo metais, tem sido motivado pela possibilidade de se conseguir novas propriedades magnéticas e eletrônicas, incluindo temperaturas acima da temperatura ambiente, visando avanços tecnológicos em dispositivos eletrônicos. Nosso trabalho representa uma estratégia bastante promissora nessa área, pois nele identificamos claramente a possibilidade de produção de filmes finos com caráter ferromagnético half-metallic (isto é, com um canal de condução eletrônico semicondutor e outro metálico). Conforme pudemos mostrar, este caráter foi atingido a partir de pequenas variações de parâmetro de rede, de espessura de filme e de composição atômica. As propriedades observadas em nossos resultados teóricos sinalizam a importância de aplicação de diferentes materiais tais como CrAs, CrTe, CrAs(1-x)Sex, CrAs(1-x)T e x, CrSe(1-x) Tex, objetivando suas utilizações em Spintrônica. Desta forma, realizamos um estudo sistemático desses materiais, verificando suas propriedades eletrônicas e magnéticas e suas viabilidades de aplicações em novos dispositivos. Dois métodos de cálculo de estrutura eletrônica: o RS-LMTO-ASA (Real-Space ¿ Linear Muffin-Tin ¿ Atomic Sphere Approximation) e o FLAPW (Full Potential - Linearized Augmented Plane wave), assim como o método da Matriz Transferência foram utilizados em nossas investigações. Em primeiro lugar, apresentamos estudos teóricos sobre as fases estruturais e magnéticas observadas nas primeiras camadas de filmes finos de CrAs, crescidos sobre substratos de GaAs(001). Esses estudos englobaram processos de otimização de geometria, realizados através do método FLAPW, baseados em cálculos autoconsistentes de primeiros princípios, levando em consideração a polarização de spin. Em segundo lugar, estudamos as propriedades eletrônicas e magnéticas das superfícies CrAs(001) através do RS-LMO-ASA e determinamos as dispersões dos estados eletrônicos de superfície segundo direções de alta simetria na zona de Brillouin bidimensional. A seguir, como os resultados apontaram a possibilidade de obtermos mais materiais com comportamento ferromagnético half-metallic, passamos a investigar toda uma classe de materiais com estruturas volumétricas ou de filmes finos envolvendo os elementos Cr, As, Te, e Se, arranjados em ligas binárias (CrAs, CrSe, CrTe) e ternárias (CrAs(1-x)Sex, CrAs(1-x)T ex, CrSe(1-x)Tex), em diferentes concentrações e diferentes regiões superficiais. Como conseqüência, um amplo conjunto de resultados interessantes foi conseguido, confirmando nossas expectativas de que pequenas variações de parâmetro de rede, de espessura e de composição atômica são ingredientes fundamentais a serem considerados para se atingir uma transição do regime ferromagnético metálico para half-metallic e que isto representa uma área bastante promissora, que deverá estimular novos experimentos, com a produção de novos tipos de filmes finos, com espessura e composição controladas. Por último, apresentamos um estudo teórico do composto Fe2CoAl, no qual a precisão de nossos cálculos é comparada a medidas experimentais / Abstract: In the last decades, the Physics of Surfaces, Thin Films and Interfaces has motivated a great advance of the experimental techniques applied to study surface properties. In addition, a fast progress in the computational area has also occurred, with the development of powered computers, new methods of calculations, and new algorithms, which already allow the description of more complex systems, such as interfaces, defects, thin films and nanowires. A considerable interest in the deposition of thin films on surfaces, involving metals, has been motivated by the possibility of producing new devices using the fascinating electronic and magnetic properties, in order to produce technological advances in electronic devices. This work represents a promising strategy in this area, because we identify, clearly, the possibility of producing thin films with half-metallic character (that is, with a semiconductor electronic spin channel and a metallic spin channel, simultaneously). As we showed, this character was attained from small variations of lattice parameter, film thickness or atomic composition. The results of our theoretical calculations have pointed the importance of some materials such as CrAs, CrTe, CrAs(1-x)S ex, CrAs(1-x)Tex, CrS e(1-x)Tex to be used in the Spintronic branch. So, we carry out a systematic analysis of these new materials, emphasizing its structural, electronic and magnetic properties and the viability of using these materials in new electronic devices. Two different methods of electronic structure calculations: the RS-LMTO-ASA (Real-space - Linear Muffin-Tin - Atomic Sphere Approximation) and the LAPW (Linearized Augmented Plane-Wave), as well as the Matrix Transfer method have been used in our studies. Initially, we present the theoretical results of the structural and magnetic phases, observed in the first layers of thin films of orthorhombic CrAs, grown on a GaAs(001) substrate. Two geometry optimization processes have done with the Full-Potential Linearized Augmented Plane-Wave (FLAPW) method, based on first principles, self-consistent calculations, taking in account the spin polarization, at the scalar relativistic level. Secondly, we study the electronic and magnetic properties of the CrAs(001) surfaces, via the RS-LMTO-ASA, and determined the energy dispersion of the electronic surface states along two highly symmetric directions in the two-dimensional Brillouin zone. Then, as the results suggested the possibility of obtaining new thin films, with ferromagnetic half-metallic behavior, we started to investigate a large class of materials, with volumetric and thin films structures, of binary (CrAs, CrSe, CrTe) and ternary (CrAs(1-x)Sex, CrAs(1-x) Te, CrSe(1-x)Tex) systems, in different atomic concentrations and with different superficial regions. Consequently, a large quantity of interesting results was obtained for these ferromagnetic materials, confirming that small variations of lattice parameters, film thickness and atomic composition are the fundamental ingredients to be considered, in order to reach the transition from metallic regime to ferromagnetic half-metallic regime and that our results can stimulate new experiments with the aim of producing new thin films, with controlled thicknesses and atomic compositions. Finally, we present a theoretical study of the inter-metallic compound Fe2CoAl, by comparing the precision of our calculations with experimental measurements / Doutorado / Física da Matéria Condensada / Doutor em Ciências

In the mid-2000s, a new quantum state of topological insulators was proposed. It deeply refreshed the traditional understanding of electronic band structure, which has been the most fundamental tool to classify metals and insulators. Topological insulators with non-trivial topological charges can host robust surface states or edge states located in the bulk bandgap. To understand this new state, an understanding of the bandgap is not sufficient, and it led to the new field of topological band theory in condensed matter physics. The development of electronic band structure theory also inspired the understanding of topological band theory from the chemical point of view and results in the new topic of topological chemistry. The discovery of topological insulators motivated extensive studies of solid-state materials from topological theory, leading to many topological materials in both insulators and metals. In the last 15 years, various topological materials characterized by different topological electronic structures have been discovered. One of the most important features shared by all different topological materials is the topologically protected non-trivial surface states (TSSs). Such TSSs are essentially different from the dangling bonds because they connect to conduction bands and valence bands in insulators or bulk band crossings in metals. The extra perturbation can only change their detailed shape but not remove them. This characteristic makes TSSs attractive for practical applications in the quantum information process, data storage, and energy conversion. In particular, the robust surface state is an attractive property that benefits energy-related catalysis. The last few years have seen research in this field with a focus on developing efficient topological material catalysts for hydrogen evolution reaction (HER), oxygen evolution reaction (OER), and reduction. To date, the topological catalyst has become a new frontier in both chemistry and materials science. Within the scope of this Ph.D. thesis, several topological semimetals and their HER activity are studied with the help of density functional theory, electrochemical theory, and topological band theory, combined with experimental measurements performed within the workgroup. The spectrum of performed projects ranges from the theoretical design of the high-efficiency hydrogen evolution catalyst with the guidance of topology in close collaboration with experiments and in-depth understanding of the relationship between topological properties and catalysis.