Les simulations de nanoélectronique quantique sont souvent restreintes à des géométries où un nanosystème de taille fini est connecté au monde macroscopique via des électrodes unidimensionelles. Cette thèse développe des méthodes numériques pour faire fi de ces restrictions.La première partie présente un algorithme robuste et efficace qui calcule les propriétés d'états liés présents dans des systèmes de liaisons fortes construits avec une région de "scattering" connectée à un nombre indéfini d'électrodes. La formulation de la méthode est faite par analogie à la méthode de continuité des ondes. L'algorithme permet de calculer des états de bord ou de surfaces comme les arcs de Fermi.La deuxième partie est dédiée à une nouvelle méthode numérique, basé sur le formalisme des fonctions de Green, qui permet de simuler efficacement des systèmes infinis en 1, 2 ou 3 directions et quasiment invariants par translation. Comparativement aux approches usuelles où le temps de calcul croît avec la taille du système, cette méthode innovante permet d'accéder directement à la limite thermodynamique. Ces développements fournissent une voie pratique pour la simulation d'échantillons 3D qui était jusqu'à maintenant restée insaisissable.Les deux méthodes sont illustrées par des applications sur des systèmes quantiques (un gaz d'électrons bidimensionel, une structure de graphène...) et des matériaux topologiques (fermions de Majorana, arcs de Fermi sur des semimétaux de Weyl...). La dernière application (résistance des arcs de Fermi au désordre) est la plus aboutie étant donné qu'elle requiert tous les algorithmes présentés dans la thèse. / Simulations in the field of quantum nanoelectronics are often restricted to a quasi one-dimensional geometries where the device is connected to the macroscopic world with one-dimensional electrodes. This thesis presents novel numerical methods that lift many of these restrictions, in particular rendering realistic simulations of three-dimensional systems possible.The first part introduces a robust and efficient algorithm for computing bound states of infinite tight-binding systems that are made up of a scattering region connected to semi-infinite leads. The method is formulated in close nalogy to the wave-matching approach used to compute the scattering matrix. It also allows one to calculate edge or surface states, e.g. the so-called Fermi arcs.The second part is dedicated to a new numerical method, based on the Green's function formalism, that allows to efficiently simulate systems that are infinite in 1, 2 or 3 dimensions and mostly invariant by translation. Compared to established approaches whose computational costs grow with system size and that are therefore plagued by finite size effects, the new method allows one to directly reach the thermodynamic limit. It provides a practical route for simulating 3D setups that have so far remained elusive.Both methods are illustrated by applications to several quantum systems(a disordered two-dimensional electron gas, a graphene device...) and topological materials (Majorana states in 1D superconducting nanowires, Fermi arcs in 3D Weyl semimetals...). The last application (resilience of Fermi arcs to disorder) combines all the algorithms that were introduced in this thesis.

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.

Orientador: Prof. Dr. André Gustavo Scagliusi Landulfo / Dissertação (mestrado) - Universidade Federal do ABC, Programa de Pós-Graduação em Física, 2017.

京都大学 / 0048 / 新制・課程博士 / 博士(理学) / 甲第22235号 / 理博第4549号 / 新制||理||1654(附属図書館) / 京都大学大学院理学研究科物理学・宇宙物理学専攻 / (主査)教授 前野 悦輝, 教授 松田 祐司, 教授 佐藤 昌利 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DFAM

京都大学 / 0048 / 新制・課程博士 / 博士(理学) / 甲第20162号 / 理博第4247号 / 新制||理||1611(附属図書館) / 京都大学大学院理学研究科物理学・宇宙物理学専攻 / (主査)教授 川上 則雄, 教授 松田 祐司, 教授 前野 悦輝 / 学位規則第4条第1項該当 / Doctor of Science / Kyoto University / DFAM

xvi, 116 p. : ill. (some col.) A print copy of this thesis is available through the UO Libraries. Search the library catalog for the location and call number. / This dissertation focuses on low-dimensional electron transport phenomena in devices ranging from semiconductor electron 'billiards' to semimetal atomic clusters to gold nanoparticles. In each material system, the goal of this research is to understand how carrier transport occurs when many elements act in concert. In the semiconductor electron billiards, magnetoconductance fluctuations, the result of electron quantum interference within the device, are used as a probe of electron transport through arrays of one, two, and three connected billiards. By combining two established analysis techniques, this research demonstrates a novel method for determining the quantum energy level spacing in each of the arrays. That information in turn shows the extent (and limits) of the phase-coherent electron wavefunction in each of the devices. The use of the following two material systems, the semimetal atomic clusters and the gold nanoparticles, is inspired by the electron billiard results. First, the output of the simple, rectangular electron billiards, the magnetoconductance fluctuations, is quite generally found to be fractal. This research addresses the question of what output one might expect from a device with manifestly fractal geometry by simulating the electrical response of fractal resistor networks and by outlining a method to implement such devices in fractal aggregates of semimetal atomic clusters. Second, in gold nanoparticle arrays, the number of array elements can increase by orders of magnitude over the billiard arrays, all with the potential to stay in a similar, phase-coherent transport regime. The last portion of this dissertation details the fabrication of these nanoparticle-based devices and their electrical characteristics, which exhibit strong evidence for electron transport in the Coulomb-blockade regime. A sketch for further 'off-blockade' experiments to realize magnetoconductance fluctuations, i.e. phase-coherent electron phenomena, is presented. / Committee in charge: Jens Noeckel, Chairperson, Physics; Richard Taylor, Member, Physics; Heiner Linke, Member, Physics; David Strom, Member, Physics; James Hutchison, Outside Member, Chemistry

京都大学 / 新制・課程博士 / 博士(工学) / 甲第23512号 / 工博第4924号 / 新制||工||1769(附属図書館) / 京都大学大学院工学研究科電子工学専攻 / (主査)教授 白石 誠司, 教授 山田 啓文, 教授 引原 隆士 / 学位規則第4条第1項該当 / Doctor of Philosophy (Engineering) / Kyoto University / DGAM

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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.