The impact of the spin degree of freedom on the transport properties of electrons traveling through magnetic materials has been known since the pioneer work of Mott [1]. Since then it has been demonstrated that the spin angular momentum plays a key role in the scattering process of electrons in magnetic multilayers. This role has been emphasized by the discovery of the Giant Magnetoresistance in 1988 by Fert and Grunberg [2, 3]. Among the numerous applications and effects that emerged in mesoscopic devices two mechanisms have attracted our attention during the course of this thesis: the spin transfer torque and the spin Hall effects. The former consists in the transfer of the spin angular momentum from itinerant carriers to local magnetic moments [4]. This mechanism results in the current-driven magnetization switching and excitations, which has potential application in terms of magnetic data storage and non-volatile memories. The latter, spin Hall effect, is considered as well to be one of the most fascinating mechanisms in condensed matter physics due to its ability of generating non-equilibrium spin currents without the need for any magnetic materials. In fact the spin Hall effect relies only on the presence of the spin-orbit interaction in order to create an imbalance between the majority and minority spins. The objective of this thesis is to investigate the impact of disorder on spin dependent transport phenomena. To do so, we identified three classes of systems on which such disorder may have a dramatic influence: (i) antiferromagnetic materials, (ii) impurity-driven spin-orbit coupled systems and (iii) two dimensional semiconducting electron gases with Rashba spin-orbit coupling. Antiferromagnetic materials - We showed that in antiferromagnetic spin-valves, spin transfer torque is highly sensitive to disorder, which prevents its experimental observation. To solve this issue, we proposed to use either a tunnel barrier as a spacer or a local spin torque using spin-orbit coupling. In both cases, we demonstrated that the torque is much more robust against impurities, which opens appealing venues for its experimental observation. Extrinsic spin-orbit coupled systems - In disordered metals accommodating spin orbit coupled impurities, it is well-known that spin Hall effect emerges due to spin dependent Mott scattering. Following a recent prediction, we showed that another effect coexists: the spin swapping effect, that converts an incoming spin current into another spin current by "swapping" the momentum and spin directions. We showed that this effect can generate peculiar spin torque in ultrathin magnetic bilayers. Semiconductors spintronics - This last field of research has attracted a massive amount of hope in the past fifteen years, due to the ability of coherently manipulating the spin degree of freedom through interfacial, so-called Rashba, spin-orbit coupling. However, numerical simulations failed reproducing experimental results due to coherent interferences between the very large number of modes present in the system. We showed that spin-independent disorder can actually wash out these interferences and promote the conservation of the spin signal. In the course of this PhD, we showed that while disorder-induced dephasing is usually detrimental to the transmission of spin information, in selected situation, it can actually promote spin transport mechanisms and participate to the enhancement of the desired spintronics phenomenon.

Quantum-mechanical effects play a major role in the performance of modern electronic devices. In order to predict the behavior of novel devices, quantum effects are often included using Non-Equilibrium Green's Function (NEGF) methods in atomistic device representations. These quantum effects may include realistic inelastic scattering caused by device impurities and phonons. With the inclusion of realistic physical phenomena, the computational load of predictive simulations increases greatly, and a manageable basis through low-rank approximations is desired.<br><br>In this work, low-rank approximations are used to reduce the computational load of atomistic simulations. The benefits of basis reductions on simulation time and peak memory are assessed.<br>The low-rank approximation method is then extended to include more realistic physical effects than those modeled today, including exact calculations of scattering phenomena. The inclusion of these exact calculations are then contrasted to current methods and approximations.

Les travaux menés pendant cette thèse se concentrent sur l'étude de technologies avancées de MOSFET, plus précisément de FinFET à triple-grille et de nanofils à grille enrobante. Ils ont été fabriqués pour le nœud technologique 10 nm, suivant le même procédé de fabrication à l'exception de la fabrication d'une quatrième grille pour les nanofils. Ces composants sont étudiés en régime statique afin de déterminer les principaux paramètres de leur modèle électrique. Des études à très faible température (< 10 K) et faible tension de drain (< 1 mV) montrent la présence de transport quantique dû aux niveaux d'énergie discrets dans les bandes de conduction et de valence. L'étude du bruit électrique en 1/f montre une bonne maîtrise du procédé d'oxydation de la grille ainsi que le changement de mécanisme de bruit sous l'effet de transport quantique. Différentes spectroscopies de bruit basse fréquence (i.e. étude du bruit de génération-recombinaison en fonction de la température) ont permis d'identifier les pièges contenus dans le film de silicium, donnant ainsi la possibilité d'incriminer les étapes de fabrications les plus critiques. / The work led within this thesis focuses on the study of advanced MOSFET technologies, more precisely of triple-gate FinFETs and Gate-All-Around nanowire FETs. They were fabricated for the 10-nm technological node, following the same recipe except for the build of a fourth gate in nanowire devices.The devices have been studied in static regime in order to determine the main parameters of their electrical model. Low temperature (<10 K) and low drain voltage (1mV) studies highlighted the existence of quantum transport that is due to discrete energy levels within the conduction and valence bands. The study of the 1/f noise testifies the good control of the gate oxidation process and evidences a change in the noise mecanism under quantum transport.Numerous low frequency noise spectroscopies (i.e. study of the generation-recombination noise as a function of the temperature) let us identify silicon film traps, thus giving indication of the critical process steps that are responsible for the generation-recombination noise.

Based on the works [R1] - [R10], this thesis tackles various aspects of the dynamics of interacting quantum many-body systems. Particular emphasis is given to the understanding of transport and thermalization phenomena in isolated (quasi) one-dimensional quantum spin models. Employing a variety of methods, these phenomena are studied both, close to equilibrium where linear response theory (LRT) is valid, as well as in far-from-equilibrium situations where LRT is supposed to break down. The main results of this thesis can be summarized as follows. First, it is shown that conventional hydrodynamic transport, i.e., diffusion, occurs in a number of (integrable and nonintegrable) quantum models and can be detected by looking at different signatures in position and momentum space as well as in the time and the frequency domain. Furthermore, the out-of-equilibrium dynamics resulting from a realistic class of initial states is explored. These states are thermal states of the model in the presence of an additional static force, but become nonequilibrium states when this force is eventually removed. Remarkably, it is shown that in some cases, the full time-dependent relaxation process can become independent of whether the initial state is prepared close to or far away from equilibrium. In this context, a new connection between the eigenstate thermalization hypothesis and linear response theory is unveiled. Finally, this thesis also reports progress on the development and improvement of numerical and (semi-)analytical techniques to access the dynamics of quantum many-body systems. Specifically, a novel combination of dynamical quantum typicality and numerical linked cluster expansions is employed to study current-current correlation functions in chain and ladder geometries in the thermodynamic limit.

京都大学 / 0048 / 新制・課程博士 / 博士(理学) / 甲第17771号 / 理博第3894号 / 新制||理||1562(附属図書館) / 30578 / 京都大学大学院理学研究科化学専攻 / (主査)教授 谷村 吉隆, 准教授 安藤 耕司, 教授 寺嶋 正秀 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DGAM

On the way to develop a complete full-band quantum transport simulation using the Pauli Master Equation, we show our present results on 1D n-i-n resistors, 1D double barrier resonant tunneling diodes (DBRTD), and 2D double-gate field effect transistors (DGFETs) using a simplified parabolic, spherical effective-mass band-structure model accounting for nonpolar scattering with acoustic (elastic) and optical (inelastic) silicon-like phonons. We also consider the effect of point-like dopants on the access resistance of thin-body double gate devices.

Neste trabalho apresentamos uma análise de possíveis processos de tunelamento em sistemas unidimensionais através do estudo do potencial de barreira dupla com região intermediária confinante, conseguimos verificar a existência de um processo de tunelamento que ocorre através da ocupação virtual da região intermediária. Uma modelagem deste fenômeno é proposta baseando-se em uma teoria perturbativa realizada em termos de estados \"quase-localizados\" da partícula. Além da descrição qualitativa do fenômeno, determinamos as condições físicas para que este processo de tunelamento, também chamado de cotunelamento ou tunelamento de ordem superior, ocorra. Como resultado, recuperamos com boa aproximação o coeficiente de transmissão exato do sistema escolhido. Por fim, um outro resultado obtido durante o desenvolvimento deste trabalho foi uma prova conclusiva da convergência do método de diferenças finitas FDTD aplicada à equação de Schrödinger. Esta prova, diferente das demais encontradas na literatura, conseguiu demonstrar de maneira conclusiva a inclusão do limite superior para o passo temporal, de maneira a assegurar a convergência das soluções numéricas, algo até então testado numericamente, mas sem uma prova rigorosa da sua validade. / In this work, we present a study about tunnelling processes occurring in one-dimensional systems. Choosing a double well potential with a confining region as a case study, we verified that there is a tunnelling process which is due to virtual occupation of the confining region. Using perturbative theory of quasi-localized states to describe the particles dynamics, we provide a qualitative description of the phenomenon of tunnelling through virtual occupation, and we are capable of determining the conditions for which such a tunneling (also known as cotunnelling or high-order tunneling) should be present. With this analysis we could calculate with good approximation the particle transmission coefficient through the barrier. Finally, we also provide a rigorous proof of the convergence conditions for the numerical calculation of the Schrödinger equation using the finite difference method.

O iminente fim da \"era do Silício\" tem motivado a busca de novas tecnologias para utilização na indústria eletrônica. Dentre estas tecnologias, a eletrônica molecular explora o uso moléculas como elementos funcionais em dispositivos eletrônicos. Nesta Tese, realizamos cálculos de primeiros princípios baseados na teoria do funcional da densidade (DFT) para determinar as propriedades eletrônicas, estruturais e de transporte em sistemas com aplicação em eletrônica molecular. Para o benzeno-1,4-ditiol (BDT), considerado um sistema protótipo dentro da eletrônica molecular, correlacionamos a adsorção, em uma superfície de Au, com as propriedades de transporte. Na sequência, analisamos evolução estrutural e o efeito de átomos de Au adsorvidos na superfície de Au na transmitância do BDT entre eletrodos de Au. A importância da correção de auto-interação (SIC), nos cálculos de transporte da junção molecular (Au/BDT/Au), também foi discutida. Em seguida, determinamos as propriedades eletrônicas e estruturais da molécula y[(tpy SH)2]x, onde y representa os metais de transição Co, Fe e Ni e; x está associado aos estados de carga 0, +, 2+ e 3+. Verificamos que os metais de transição ficam em uma configuração de baixo spin e, dependendo do estado de carga do metal de transição uma distorção Jahn-Teller leva a uma redução na simetria local de D2d para C2v. Por fim, devido à possibilidade de aplicação em spintrônica, discutimos o efeito de uma impureza de Cobalto na evolução estrutural e transmitância de um nanofio de Au. / The possible end of the road for Silicon has motivated academic researchers and research laboratories to search for new technologies to be applied in the electronic industry. The molecular electronics, which studies the possibility of using molecules as active elements in a new generation of electronic devices, is among these new technologies. In this Thesis, we performed first principles calculations within the density functional theory (DFT) framework to determine the structural, electronic and transport properties of systems with strong application on molecular electronics. We analised the benzene-1,4-dithiol (BDT). For this prototypical system we coupled its adsorption on an Au(111) surface with its transport properties. After this, we investigated its structural evolution between gold leads and the effects of adsorded gold atoms on the Au(111) surface in the trasmitance. The effect of the self-interaction correction (SIC) in the transport calculations of the molecular junction (Au/BDT/Au) was discussed as well. Moreover, we determined the electronic and the structural properties of the molecule y[(tpySH)2]x, where y stands for the transition metals Co, Fe and Ni and; x is associated with the charge states 0, +, 2+ e 3+. We verified that the transition metals are more stable at the low spin configuration. Depending on the charge state a Jahn-Teller distortion leads to a local symmetry reduction: D2d to C2v. Finally, with a spintronic application in mind, we analised the effect of a Cobalt impurity on the structural evolution and transmitance of a gold nanowire.

Orientador: Guillermo Gerardo Cabrera Oyarzun / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Fisica Gleb Wataghin / Made available in DSpace on 2018-09-24T19:09:49Z (GMT). No. of bitstreams: 1 Siqueira_EzequielCosta_D.pdf: 16155551 bytes, checksum: 43337169b3f9ac0ffbe444e3859ff790 (MD5) Previous issue date: 2010 / Resumo: Neste trabalho é estudado o transporte quântico em nanoestruturas híbridas compostas por pontos quânticos (PQ) duplos acoplados a eletrodos supercondutores (S) e ferromagnéticos (F). A primeira nanoestrutura, denotada por F - PQa - PQb - S consiste em dois PQs em série acoplados a um eletrodo ferromagnético e outro supercondutor. O segundo sistema, denotado por (F1, F2) - PQa - PQb - S consiste em dois PQs em série acoplados a dois eletrodos ferromagnéticos e um supercondutor. Através do método de funções de Green de não equilíbrio foram obtidas expressões para a corrente elétrica, condutância diferencial, densidade local de estados (LDOS) e a transmitância para energias inferiores ao gap supercondutor. Neste regime, o mecanismo de transmissão de carga é a reflexão de Andreev, a qual permite controlar a corrente através da polarização do ferromagneto. A presença de interações nos PQs é considerada usando um tratamento de campo médio. Para o sistema F - PQa - PQb - S, as interações tendem a localizar os elétrons nos PQs levando a um padrão assimétrico da LDOS reduzindo a transmissão através da nanoestrutura. Em particular, a interação intra PQ levanta a degenerescência de spin reduzindo o valor máximo da corrente devido ao desequilíbrio nas populações de spin up e spin down. Regiões de condutância diferencial negativa (CDN) aparecem em determinados valores do potencial aplicado, como resultado da competição entre o espalhamento Andreev e as correlações eletrônicas. Aplicando-se um potencial de gate nos pontos quânticos é possível sintonizar o efeito mudando a região onde este fenômeno ocorre. Para o sistema (F1, F2) - PQa - PQb - S observou-se que o sinal da magnetoresistência pode mudar de positivo para negativo mudando-se o sinal do potencial aplicado. Além disso é possível controlar a corrente no primeiro eletrodo mudando-se o valor do potencial no segundo ferromagneto. Este tipo de controle pode ser interessante do ponto de vista de aplicações desde que é um comportamento similar a um transistor. Na presença de interações nos PQs, observou-se novamente regiões de CDN para determinados valores do potencial aplicado mesmo para quando os ferromagnetos estão completamente polarizados. Desta forma, a interação entre supercondutividade e correlações eletrônicas permitiu observar fenômenos originais mostrando que este sistemas podem ser utilizados em aplicações tecnológicas futuras / Abstract: In this work we studied the quantum transport in two hybrid nanostructures composed of double quantum dots (DQD)s coupled to superconductor (S) and ferromagnetic (F) leads. The first nanostructure, denoted by F - QDa - QDb - S, is composed of a ferromagnet, two quantum dots, and a superconductor connected in series. In the second nanostructure, denoted by ( F1, F2) - QDa - Q Db - S, a second ferromagnetic lead is added and coupled to the first QD. By using the non-equilibrium Green's function approach, we have calculated the electric current, the differential conductance and the transmittance for energies within the superconductor gap. In this regime, the mechanism of charge transmission is the Andreev re°ection, which allows for a control of the current through the ferromagnet polarization. We have also included interdot and intradot interactions, and have analyzed their influence through a mean field approximation. For the F - QDa - QDb - S system the presence of interactions tend to localize the electrons at the double-dot system, leading to an asymmetric pattern for the density of states at the dots, and thus reducing the transmission probability through the device. In particular, for non-zero polarization, the intradot interaction splits the spin degeneracy, reducing the maximum value of the current due to different spin-up and spin-down densities of states. Negative differential conductance (NDC) appears for some regions of the voltage bias, as a result of the interplay of the Andreev scattering with electronic correlations. By applying a gate voltage at the dots, one can tune the effect, changing the voltage region where this novel phenomenon appears. In the (F1, F2) - QDa - QDb - S, we have found that the signal of the magnetoresistance can be changed through the external potential applied in the ferromagnets. In addition, it is possible to control the current of the first ferromagnet (F1) through the potential applied in the second one (F2). This transistor-like behavior can be useful in technological applications. In the presence of interaction at the dots it was observed the NDC effect even when the electrodes were fully polarized. The results presented in this thesis show that the interplay between the superconductor correlation and electronic interactions can give rise to original effects which can be used in future technological applications / Doutorado / Física da Matéria Condensada / Doutor em Ciências

L’effet Hall quantique (EHQ) apparaissant dans des gaz bidimentionnels d’électrons places à basse température et sous fort champ magnétique a révolutionné la métrologie des résistances depuis sa découverte en 1980 par Klaus von Klitzing. Cet effet apporte une représentation de l’ohm uniquement basé sur la constante de Planck et la charge de l’électron. En 2004, le graphène, un arrangement purement bi-dimensionnel d’atomes de carbone en nid d’abeille, dans lequel les porteurs de charge se comportent comme des fermions de Dirac, a permis de mettre à jour une nouvel effet Hall quantique. Du point de vue de la métrologie des résistances l’EHQ dans le graphène est très prometteur car plus robuste que celui apparaissant dans les hétérostructures semi-conductrices. Ceci pourrait mener à la création d’un étalon de résistance plus pratique, fonctionnant à plus haute température et plus faible champ magnétique ce qui serait un avantage notable pour une dissémination accrue d’un étalon de résistance précis vers les acteurs industriels. Dans ce manuscrit une étude complète de l’impact des défauts linéaires, omniprésent dans le graphène crû par dépôt chimique en phase vapeur sur métal, dans le régime d’effet Hall quantique est menée. Nous avons montré que ces défauts linéaires mènent à des processus de dissipation non-conventionnels qui viennent altérer la quantification de la résistance de Hall. Cette étude pointe vers l’utilisation de monocristaux pour les prochaines investigations du graphène CVD pour une application en métrologie des résistances. La deuxième partie de ce manuscrit est dédiée à l’étude du graphène crû par dépôt chimique en phase vapeur sur carbure de silicium. Nous avons comparé précisément la résistance de Hall d’un échantillon de graphène entre 10 et 19 T à la température de 1.4 K avec celle donnée par un étalon de résistance en GaAs/AlGaAs avec une incertitude relative de ( -2 ± 4 ) × 10⁻¹⁰. Pour la première fois un étalon de résistance en graphène a pu fonctionner dans les mêmes conditions de température et de champs magnétique que celui fabriqué en GaAs/AlGaAs et de plus sur un intervalle de champ magnétique plus de dix fois plus grand. Nous avons également étudié les processus de dissipation apparaissant dans cet échantillon de graphène. Cette étude montre que la longueur de localisation des porteurs de charge sature à une valeur proche de l’extension de la fonction d’onde et ce sur une grande plage de champs magnétique, ce qui soulève des questions intéressantes concernant le désordre présent dans ce type de graphène. Finalement dans un second échantillon provenant de la même technique de fabrication nous avons comparé précisément la résistance de Hall de l’échantillon de graphène avec celle d’un étalon de résistance en GaAs/AlGaAs. Il apparait que la résistance de Hall dans l’échantillon de graphène est quantifié avec une précision métrologique pour des champs magnétiques allant jusqu’à 3.5 T, des températures atteignant 9 K et reste dans un état non dissipatif jusqu’à des courants de 500 µA. Ceci ouvre une voie directe à la réalisation d’étalons quantiques de résistance réalisés en graphène. / The quantum Hall effect (QHE) observed in two dimensional electron gas placed at low temperature and under a strong perpendicular magnetic field, has revolutionized the resistance metrology since its discovery in 1980 by Klaus von Klitzing. It provides a representation of the ohm based on the Planck constant and the electron charge only. In 2004, graphene, a purely two dimensional arrangement of carbon atoms in an honeycomb lattice, where the charge carriers behave as Dirac fermions, has revealed a new flavor of the QHE. From the metrological point of view the QHE in graphene is very promising since it is much more robust than the effect appearing in conventional semiconductors and it could lead to a more convenient resistance standard operating at higher temperature and lower magnetic induction which is an advantage for a broader dissemination of a precise standard towards industrial end-users. In this manuscript, a complete study about the impact in the QHE regime of line defects such as wrinkles or grain boundaries, ubiquitous in graphene grown by chemical vapor deposition on metal is treated. We show that these line defects lead to a non conventional dissipation mechanism that jeopardize the quantum Hall effect accuracy pointing to the use of wrinkle-free monocrystals for further metrological studies. The second part of my manuscript is focused on monolayer graphene grown by chemical vapor deposition on silicon carbide. We precisely compared the Hall resistance of the graphene sample from 10 T to 19 T at the temperature of 1.4 K with a GaAs/AlGaAs resistance standard with a relative uncertainty of ( -2 ± 4 ) × 10⁻¹⁰. For the first time a graphene-based standard was able to operate in the same temperature and magnetic field conditions as semiconductor-based one, furthermore, on a magnetic range more than ten times larger. We thus made a careful study of the dissipation mechanisms taking place in this sample and measured precisely the magnitude of the localization length in the QHE regime that saturate interestingly at the extension of the charge carrier wavefunction itself, opening interesting questions about the close link between Hall quantization and localization physics in graphene grown on SiC. Finally in a second sample grown using the same technique we precisely compared the Hall resistance of the graphene sample and a GaAs/AlGaAs resistance standard that turned out to be in agreement at the metrological level for magnetic fields as low as 3.5 T current as high as 500 µA and temperature as high 9 K. This paves the way for the realization of easy to use quantum Hall resistance standards made out of graphene.