Le sujet principal de la thèse est le transport dans les systèmes mésoscopiques. Dans une première partie de lathèse, on étudie le cas d’un branchement adiabatique d’un biais de potentiel sur un système unidiensionnel sansrépartition initiale. On démontre que le courant complet est uniformément borné par rapport à la vitesse debranchement adiabatique, lorsque celle-ci tend vers zéro. On démontre l’existence de la partie linéaire de l’étatet du courant. La seconde partie de la thèse a donné lieu à a publication d’un article et elle consiste en l’étuded’un modèle discret, sans répartition initiale. On démontre que, dans ce système et après une perturbationélectrochimique, il existe un état stationnaire hors équilibre, et on retrouve la formule de Landauer-Büttikerpour ce modèle. La dernière partie de la thèse, qui a également donné lieu à un article, porte sur l’étude del’approximation des guides d’onde quantiques par des graphes quantiques. On s’intéresse à un guide d’ondelocalement torsadé. On étudie moins le Laplacien sur ce guide d’onde torsadé. Lorsque e diamètre du guidetend vers zéro et, simultanément, lorqsue le support de la courbure tend vers zéro, on démontre que le graphelimite est la ligne droite, et que l’opérateur limite est moins le Laplacien sur L2 (R) plus une condition deDirichlet à l’origine. Cette condition de Dirichlet est la conséquence des rétrécissements faits. En Annexe, ondonne des démonstrations et explications plus détaillées et utiles pour la compréhension de points clés de lathèse. / The main topic of the thesis is the transport in mesoscopic systems. In the first part of the work, we study thecase of a connection through an adiabatic potential on a one dimensional system without initial distribution, wesaid a “partition-free approach”. It is shown that the full current is uniformly bounded with respect to theadiabatic speed of connection, when it goes to zero. We prove the existence of the linear part of the state andcurrent. The second part of the thesis has led to publication of an article and deals with the study of a discretemodel without initial distribution. We prove that in this system and after an electrochemical disturbance thereexists a nonequilibrium steady state, and the Landauer-Büttiker formula is demonstrated for this model.The last part of the thesis, which also has led to an article, concerns the study of the approximation of quantumwaveguides by quantum graphs. We are interested in a waveguide locally twisted. We studyminus theLaplacian on this locally twisted waveguide. When the diameter of the guide goes to zero and simultaneouslywhen the support of the twisting goes to zero, we prove that the limit graph is the straight line, and the limitoperator is minus the Laplacian on the straight line plus a Dirichlet condition at the origin. The Dirichletcondition is the consequence of the shrinking done. In the appendix, we

A condutância de fios quânticos definidos em uma geometria de \"split gate\" varia em platôs quantizados de 2e2/h em relação à ocupação dos seus modos transversais [van Wees et al. Phys. Rev. Lett. 60, 848 (1988) & Wharam et al. J. Phys. C: solid state phys. 21, L209 (1988)]. Em gráficos da condutância esta ocupação é dada pelo potencial aplicado aos eletrodos que formam o fio. Em 1996 observou-se experimentalmente nestes gráficos [Thomas et al. Phys. Rev. Lett. 77, 135 (1996)] que quando apenas um modo transversal é ocupado a condutância exibe um platô anômalo adicional em 0.7X2e2/h. Desde então, a origem desta anomalia 0.7 é associada a fenômenos dependentes de spin, porém sua descrição teórica permanece como importante objeto de pesquisa. Recentemente, observou-se que na presença de altos campos magnéticos, cruzamentos de modos transversais de spins opostos também geram estruturas anômalas no gráfico da condutância [Graham etal. Phys. Rev. Lett. 91, 136404 (2003)]. Os análogos 0.7, assim chamados devido à semelhança com a anomalia 0.7, são usualmente relacionados ou como anti-crossings ou como transições de fase magnética. Motivado pela concordância quantitativa com experimentos de um trabalho anterior em magnetotransporte em 2DEGs e transições de fase de ferromagnetismo de efeito Hall quântico via teoria do funcional da densidade dependente de spin (SDFT) [Freire e Egues, Phys. Rev. Lett. 99, 026801 (2007) & Ferreira et al. Phys. Stat. Sol. (c) 3, 4364 (2006)], propomos aqui um modelo similar para estudar na magnetocondutância de fios quânticos. Utilizamos (i) a SDFT resolvendo as equações de Kohn-Sham autoconsistentemente dentro da aproximação de densidade local de spin para obter a estrutura eletrônica do fio quântico e (ii) o formalismo de Landauer-Büttiker para calcular a condutância do fio no regime de resposta linear. Em nosso modelo, a anomalia e os análogos 0.7 aparecem devido a transições ferromagnéticas que rearranjam de forma abrupta os modos transversais do fio quântico próximos ao nível de Fermi. Nossos resultados teóricos apresentam boa concordância com os dados de Graham et al. / At low temperatures the conductance of a quantum wires exhibits plateaus at integer multiples of 2e2/h due to the quantization of the transverse modes [van Wees et al. Phys. Rev. Lett. 60, 848 (1988) & Wharam et al. J. Phys. C: solid state phys. 21, L209 (1988)]. This conductance behavior is understood within an independent particles model. In 1996 Thomas et al.[Phys. Rev. Lett. 77, 135 (1996)] showed experimentally that when only one transverse mode is occupied, the conductance displays an additional plateau at 0.7 X 2e2/h the so-called 0.7 anomaly. Further experiments have shown that in the presence of high in-plane magnetic fields, similar structures also appear in the conductance near the crossings of spin-split transverse modes [Graham et al. Phys. Rev. Lett. 91, 136404 (2003)]. These so-called 0.7 analogs, due to their similarity to the 0.7 anomaly, are usually related to either anti-crossings or magnetic phase transitions. Motivated by the quantitative agreement with experiments of a previous theoretical work on magnetotransport in 2DEGs and quantum Hall ferromagnetic phase transitions via the Spin Density Functional Theory (SDFT) [Freire and Egues, Phys. Rev. Lett. 99, 026801 (2007) & Ferreira et al. Phys. Stat. Sol. (c) 3, 4364 (2006)], here we propose a similar model to investigate the magnetoconductance of interacting quantum wires. We use (i) the SDFT via the Kohn-Sham self-consistent scheme within the local spin density approximation to obtain the quantum wire electronic structure and (ii) the Landauer-Büttiker formalism to calculate the conductance of a quantum wire in the linear response regime. Our results show good agreement with the data of Graham et al.

A condutância de fios quânticos definidos em uma geometria de \"split gate\" varia em platôs quantizados de 2e2/h em relação à ocupação dos seus modos transversais [van Wees et al. Phys. Rev. Lett. 60, 848 (1988) & Wharam et al. J. Phys. C: solid state phys. 21, L209 (1988)]. Em gráficos da condutância esta ocupação é dada pelo potencial aplicado aos eletrodos que formam o fio. Em 1996 observou-se experimentalmente nestes gráficos [Thomas et al. Phys. Rev. Lett. 77, 135 (1996)] que quando apenas um modo transversal é ocupado a condutância exibe um platô anômalo adicional em 0.7X2e2/h. Desde então, a origem desta anomalia 0.7 é associada a fenômenos dependentes de spin, porém sua descrição teórica permanece como importante objeto de pesquisa. Recentemente, observou-se que na presença de altos campos magnéticos, cruzamentos de modos transversais de spins opostos também geram estruturas anômalas no gráfico da condutância [Graham etal. Phys. Rev. Lett. 91, 136404 (2003)]. Os análogos 0.7, assim chamados devido à semelhança com a anomalia 0.7, são usualmente relacionados ou como anti-crossings ou como transições de fase magnética. Motivado pela concordância quantitativa com experimentos de um trabalho anterior em magnetotransporte em 2DEGs e transições de fase de ferromagnetismo de efeito Hall quântico via teoria do funcional da densidade dependente de spin (SDFT) [Freire e Egues, Phys. Rev. Lett. 99, 026801 (2007) & Ferreira et al. Phys. Stat. Sol. (c) 3, 4364 (2006)], propomos aqui um modelo similar para estudar na magnetocondutância de fios quânticos. Utilizamos (i) a SDFT resolvendo as equações de Kohn-Sham autoconsistentemente dentro da aproximação de densidade local de spin para obter a estrutura eletrônica do fio quântico e (ii) o formalismo de Landauer-Büttiker para calcular a condutância do fio no regime de resposta linear. Em nosso modelo, a anomalia e os análogos 0.7 aparecem devido a transições ferromagnéticas que rearranjam de forma abrupta os modos transversais do fio quântico próximos ao nível de Fermi. Nossos resultados teóricos apresentam boa concordância com os dados de Graham et al. / At low temperatures the conductance of a quantum wires exhibits plateaus at integer multiples of 2e2/h due to the quantization of the transverse modes [van Wees et al. Phys. Rev. Lett. 60, 848 (1988) & Wharam et al. J. Phys. C: solid state phys. 21, L209 (1988)]. This conductance behavior is understood within an independent particles model. In 1996 Thomas et al.[Phys. Rev. Lett. 77, 135 (1996)] showed experimentally that when only one transverse mode is occupied, the conductance displays an additional plateau at 0.7 X 2e2/h the so-called 0.7 anomaly. Further experiments have shown that in the presence of high in-plane magnetic fields, similar structures also appear in the conductance near the crossings of spin-split transverse modes [Graham et al. Phys. Rev. Lett. 91, 136404 (2003)]. These so-called 0.7 analogs, due to their similarity to the 0.7 anomaly, are usually related to either anti-crossings or magnetic phase transitions. Motivated by the quantitative agreement with experiments of a previous theoretical work on magnetotransport in 2DEGs and quantum Hall ferromagnetic phase transitions via the Spin Density Functional Theory (SDFT) [Freire and Egues, Phys. Rev. Lett. 99, 026801 (2007) & Ferreira et al. Phys. Stat. Sol. (c) 3, 4364 (2006)], here we propose a similar model to investigate the magnetoconductance of interacting quantum wires. We use (i) the SDFT via the Kohn-Sham self-consistent scheme within the local spin density approximation to obtain the quantum wire electronic structure and (ii) the Landauer-Büttiker formalism to calculate the conductance of a quantum wire in the linear response regime. Our results show good agreement with the data of Graham et al.

Le sujet principal de la thèse est le transport dans les systèmes mésoscopiques. Dans une première partie de lathèse, on étudie le cas d'un branchement adiabatique d'un biais de potentiel sur un système unidiensionnel sansrépartition initiale. On démontre que le courant complet est uniformément borné par rapport à la vitesse debranchement adiabatique, lorsque celle-ci tend vers zéro. On démontre l'existence de la partie linéaire de l'étatet du courant. La seconde partie de la thèse a donné lieu à a publication d'un article et elle consiste en l'étuded'un modèle discret, sans répartition initiale. On démontre que, dans ce système et après une perturbationélectrochimique, il existe un état stationnaire hors équilibre, et on retrouve la formule de Landauer-Büttikerpour ce modèle. La dernière partie de la thèse, qui a également donné lieu à un article, porte sur l'étude del'approximation des guides d'onde quantiques par des graphes quantiques. On s'intéresse à un guide d'ondelocalement torsadé. On étudie moins le Laplacien sur ce guide d'onde torsadé. Lorsque e diamètre du guidetend vers zéro et, simultanément, lorqsue le support de la courbure tend vers zéro, on démontre que le graphelimite est la ligne droite, et que l'opérateur limite est moins le Laplacien sur L2 (R) plus une condition deDirichlet à l'origine. Cette condition de Dirichlet est la conséquence des rétrécissements faits. En Annexe, ondonne des démonstrations et explications plus détaillées et utiles pour la compréhension de points clés de lathèse.

Die vorliegende Arbeit behandelt die Modellierung einer Quantenpunkt-LED und die Berechnung des elektrischen Stromes und der Lichtproduktion im Landauer-Büttiker-Formalismus. Die Elektron-Photon-Wechselwirkung kann im Landauer-Büttiker-Formalismus behandelt werden, indem wir annehmen, dass jedes Elektron mit einem separaten Photonenfeld interagiert. Dies erlaubt es uns, ein Elektron zusammen mit seinem Photonenfeld als „einzelnes, nicht wechselwirkendes Teilchen“ im Sinne des Landauer-Büttiker-Formalismusses zu betrachten. Wir entwickeln ein Modell einer QP-LED, dessen Elektron-Photon-Wechselwirkung auf dem Jaynes-Cummings-Modell basiert, das die Interaktion eines Quantenpunkts mit einer Mode des elektromagnetischen Feldes beschreibt. Um auch die Energieverteilung der emittierten Photonen analysieren zu können, schlagen wir ein auf einem Pauli-Fierz-Modell basiertes Modell vor. Anstelle einer einzelnen Mode modelliert es Photonen beliebiger Energie, allerdings beschränken wir uns auf den Unterraum mit maximal einem Photon. Wir beweisen eine abstrakte Landauer-Büttiker-Formel, die für alle relativ nuklearen Streusysteme gilt. Sie ist ähnlich zu dem Ergebnis von Aschbacher et al. (2007), unterscheidet sich aber in der Regularisierung des Stroms. Wir wenden das abstrakte Ergebnis auf die Jaynes-Cummings-QP-LED an. Als Startpunkt für die Berechnung der Streumatrix verallgemeinern wir die Darstellung der Streumatrix durch die Weyl-Funktion eines Randwert-Triplets von Behrndt et al. (2010) vom Fall für Störungen endlichen Ranges auf den Fall relativ nuklearer Störungen. Dies deckt insbesondere den Fall der Jaynes-Cummings-QP-LED ab. Die Resolventendifferenz der Pauli-Fierz-QP-LED ist nicht nuklear, weshalb wir eine verallgemeinerte Landauer-Büttiker-Formel für eine gewisse Klasse von Multiplikationsoperatoren beweisen, die in der Faser nuklear sind. Dieses abstrakte Resultat liefert uns auch für die Pauli-Fierz-QP-LED eine Landauer-Büttiker-Formel. / This thesis treats the modeling of a quantum dot LED and the calculation of the electric current and the light production in the Landauer-Büttiker framework. The electron-photon interaction is fitted into the Landauer-Büttiker framework by assuming that every electron interacts with a separate photon field. It allows us to consider an electron together with its photon field as a ''single non-interacting particle'' in the sense of the Landauer-Büttiker formalism. We develop a model of a QD-LED with an electron-photon interaction that is based on the Jaynes-Cummings model, which describes the interaction of a quantum dot with a single mode of the electromagnetic field. To be able to analyze the energy distribution of the emitted photons, we propose a second model of a QD-LED that is based on a one-dimensional Pauli-Fierz model. It models photons of arbitrary positive energy instead of just a single mode, but we restrict it to the subspace of at most one photon. We prove an abstract Landauer-Büttiker formula that applies to all relatively trace class interactions. It is similar to the result by Aschbacher et al. (2007), but differs in the regularization of the flux. We apply this formula to the Jaynes-Cummings QD-LED. Since knowing of the scattering matrix is essential for explicit calculations with the Landauer-Büttiker formula, we generalize a result by Behrndt et al. (2010) on a representation of the scattering matrix in terms of the Weyl function of a boundary triplet from the finite rank case to relatively trace class perturbations, which covers the case of the Jaynes-Cummings QD-LED. The resolvent difference of the Pauli-Fierz QD-LED is not trace class, whence we prove a generalized Landauer-Büttiker formula for a certain multiplication operators that are trace class in the fiber. This abstract result gives us a Landauer-Büttiker formula also for the Pauli-Fierz QD-LED.

Submitted by Irene Nascimento (irene.kessia@ufpe.br) on 2016-07-12T19:51:09Z No. of bitstreams: 2 license_rdf: 1232 bytes, checksum: 66e71c371cc565284e70f40736c94386 (MD5) Elizane Efigenia de Moraes.pdf: 9079354 bytes, checksum: 7ee5a581c6d0b14cdc6b518cd6aa7276 (MD5) / Made available in DSpace on 2016-07-12T19:51:09Z (GMT). No. of bitstreams: 2 license_rdf: 1232 bytes, checksum: 66e71c371cc565284e70f40736c94386 (MD5) Elizane Efigenia de Moraes.pdf: 9079354 bytes, checksum: 7ee5a581c6d0b14cdc6b518cd6aa7276 (MD5) Previous issue date: 2015-07-30 / Nesta dissertação estudamos as propriedades de transporte do nitreto de boro cúbico (cBN, para a sigla em inglês) com as superfícies de uma amostra de quatro camadas passivadas com hidrogênio: em uma superfície o H se liga ao B e na outra ao N. As características do transporte são investigadas com a introdução de dois eletrodos de ouro (Au), em equilíbrio eletrostático com a amostra e submetidos a uma diferença de potencial V em intervalos de interesse: 0:2 V 0:2, 1 V 1 e 3 V 3. O teste de tunelamento com voltagem nula também foi realizado. As principais propriedades observadas são brevemente relatadas em seguida: (i) Os eletrodos são idênticos (no cálculo inicial do programa Siesta adicionamos uma camada "tampão"de átomos, a qual é desconsiderada no programa Transiesta-propriedades de transporte. A simetria dos eletrodos (esquerda e direita) se manifesta com PDOS idênticos para voltagem nula nos intervalos de energia investigados; (ii) A característica I-V (corrente versus voltagem) da amostra apresenta um pico acentuado para V 0:25. A origem deste pico é atribuída à ocorrência do nível quase localizado do H, situado abaixo do nível de Fermi e hibridizado com estados sp3 do B, como evidenciado no cálculo de DFT (Siesta) da estrutura eletrônica e densidade de estados do sistema de quatro camadas. De fato, uma análise dos PDOS dos eletrodos e da amostra sugere que esta interpretação é compatível com o cálculo numérico do Transiesta para o tunelamento através da amostra e o cálculo das características IV através da Fórmula de Landauer-Büttiker: na configuração de equilíbrio mencionada, as correntes máximas obtidas foram Imax(V = 0:25 Volts ) = 163 pico Ampéres (pA) e Imax(V = 2:5 ) = 380 pA. (iii) Enfatizamos que, no intervalo 0:2 V 0:2 a característica IV é muito semelhante àquela observada em diodos de junção p-n. Por outro lado, no intervalo 3 V 3 a retificação é bem menos efetiva para jV > 0:2j ; (iV) outra observação de destaque é o aumento da corrente, isto é, jImax(V = 0:8 )j = 9:85 nano Ampéres (nA) quando a distância dos eletrodos e a amostra é diminuída. Os resultados sugerem o prosseguimento e o aprofundamento das investigações, tendo em vista o uso potencial do cBN passivado com hidrogênio em dispositivos eletrônicos. / In this thesis we study the transport properties of cubic boron nitride (cBN) with the surfaces of a sample of four layers hydrogen terminated hydrogen: on a surface, H binds to B and on the other, to N. The characteristics of the transport are investigated after the introduction of two gold electrodes in an electrostatic equilibrium with the sample and subjected to a potential difference V in intervals of interest:0:2 V 0:2, 1 V 1 e 3 V 3. Tunneling test with zero voltage was also made. The main observed properties are reported briefly: (i) the electrodes are identical (within a layer buffer atoms only considered in the initial calculation Siesta program, to simulate a bulk behavior, therefore it is not considered in Transiesta program, that is, for the calculation of transport properties). The symmetry of electrodes (left and right) manifests with identical PDOS to zero voltage in between the energy intervals investigated; (ii) The IV characteristic (current versus voltage) of the sample shows a sharp peak for V 0:25. The origin of this peak is attributed to the occurrence of nearly located H level, situated below the Fermi level and hybridized with sp3 states of B, and evidenced in the DFT calculation (Siesta) of the electronic structure and density of states of the four layer system. The PDOS electrode and the sample analyses suggest that this interpretation is compatible with Transiesta numerical calculation of the tunneling through the sample and to calculate the current versus voltage I (V) by the Landauer-Büttiker formula: the aforementioned balance setting, the maximum currents obtained were Imax(V = 0:25 Volts ) = 163 peak amps (pA) and Imax(V = 2:5 ) = 380 pA; (iii) - Another important observation was the increase in current, i.e. jImax(V = 0:8 )j = 9:85 nano amps (nA) when the distance of the electrodes and the sample is reduced. The results suggest the continuation and deepening of the study, considering the potential use of CBN passivated with hydrogen in electronic devices.

Submitted by Edisangela Bastos (edisangela@ufpa.br) on 2013-01-14T22:51:13Z No. of bitstreams: 2 license_rdf: 23898 bytes, checksum: e363e809996cf46ada20da1accfcd9c7 (MD5) Dissertacao_SimulacaoTransporteEletronico.pdf: 1835694 bytes, checksum: d79a6303634a6fce3aec2352082a6bf8 (MD5) / Approved for entry into archive by Ana Rosa Silva(arosa@ufpa.br) on 2013-01-16T15:15:38Z (GMT) No. of bitstreams: 2 license_rdf: 23898 bytes, checksum: e363e809996cf46ada20da1accfcd9c7 (MD5) Dissertacao_SimulacaoTransporteEletronico.pdf: 1835694 bytes, checksum: d79a6303634a6fce3aec2352082a6bf8 (MD5) / Made available in DSpace on 2013-01-16T15:15:38Z (GMT). No. of bitstreams: 2 license_rdf: 23898 bytes, checksum: e363e809996cf46ada20da1accfcd9c7 (MD5) Dissertacao_SimulacaoTransporteEletronico.pdf: 1835694 bytes, checksum: d79a6303634a6fce3aec2352082a6bf8 (MD5) Previous issue date: 2009 / Eletronorte - Centrais Elétricas do Norte do Brasil S/A / Nas últimas décadas, diversos pesquisadores têm tentado empregar moléculas em dispositivos eletrônicos de nanoescala. Por este motivo, diferentes parâmetros eletro/ópticos, que regem o transporte eletrônico em moléculas orgânicas, precisam ser analisados. Neste trabalho foi desenvolvido um estudo de transporte de carga para o composto Vermelho de Propila, popularmente utilizado como indicador de pH. A motivação para estudá-lo resulta de sua estrutura constituída por subunidades doadora-aceitadora, acopladas via grupo azo (N=N), uma característica bem conhecida em retificadores moleculares. A metodologia utilizada para tratar o sistema em equilíbrio é baseada em métodos de Mecânica Molecular e Hartree-Fock. Sendo que, para simular o sistema em não-equilíbrio, foi empregado o formalismo de Landauer-Büttiker. Através desses métodos, as curvas características do sistema molecular foram traçadas e comparadas. O resultado da comparação permitiu explicar os fenômenos que regem o transporte eletrônico na nanoestrutura. Além disso, foram analisados os efeitos de contatos metálicos, ligados a molécula na presença de campo elétrico externo. / In recent decades, several researchers have tried employ molecules in electronic devices of nanoscale. For this reason, different electro / optical parameters, governing the electronic transport in organic molecules, need to be analyzed. In this work was developed a charge transport study to the composed propyl red, popularly used as pH indicator. The motivation to study it results from its structure formed of donor-acceptor subunits, coupled via azo group (N = N), a well known feature in molecular rectifiers. The methodology used to treat the system in equilibrium is based on Molecular Mechanics and Hartree-Fock methods. However, another method, based on the Landauer-Büttiker formalism, to non-equilibrium system was employed. Through these methods, the feature curves of molecular system were drawn and compared. The result of comparison lowed explain the phenomena that govern the electronic transport in nanostructure. Besides that, was analyzed the effects of metal contacts, connected on molecules in presence of external electric field.

Die Spektrale Leitfaehigkeit ikosaedrischer Approximanten zeigt Feinstrukturen (100 meV) die das besondere elektronische Transportverhalten der Quasikristalle und Approximanten erklaeren koennen. Der Ursprung diese spektralen Feinstrukturen liegt im Zusammenwirken der typischen mehrkomponentigen Atomcluster des Systems. Das Konzept stellt Struktur und chemische Dekoration auf der Laengenskala der Cluster ueber ausgedehnte Quasiperiodizitaet. Ab-initio Methode mit und ohne periodische Randbedingungen werden hier angewendet, um das Zusammenwirken der Cluster fuer niedere Approximanten ikosaedrischer Quasikristalle zu untersuchen. Deshalb werden die Linearen Muffin-Tin Orbitale in einem Superzellenkonzept, die Tight-Binding Linearen Muffin-Tin Orbitale in einem Cluster-Rekursionsverfahren und die Landauer/Buettiker-Methode in dieser Arbeit eingesetzt. Auf der Grundlage der ab-initio Ergebnisse werden spektrale Modelle (Lorentz-Funktionen) fuer den spektralen spezifischen Widerstand gebildet. Der Uebergang zum Quasikristall erfolgt durch Skalierung der Modellparameter auf der Grundlage der gemessenen Thermokraft. Die optische Leitfaehigkeit und die Temperaturverlaeufe des Widerstandes, der Thermokraft, des Hall-Koeffizienten und der elektronischen Waermeleitfaehigkeit einiger ikosaedrischer Systeme werden so durch je zwei Lorentz-Funktionen beschrieben. Wir zeigen, dass die Transportanomalien zusammen mit den spektralen Feinstrukturen empfindlich vom Subsystems des jeweils aktiven Uebergangsmetallsabhaengen (Orientierung und Dekoration der ikosaedrischen Cluster).

Die Spektrale Leitfaehigkeit ikosaedrischer Approximanten zeigt Feinstrukturen (100 meV) die das besondere elektronische Transportverhalten der Quasikristalle und Approximanten erklaeren koennen. Der Ursprung diese spektralen Feinstrukturen liegt im Zusammenwirken der typischen mehrkomponentigen Atomcluster des Systems. Das Konzept stellt Struktur und chemische Dekoration auf der Laengenskala der Cluster ueber ausgedehnte Quasiperiodizitaet. Ab-initio Methode mit und ohne periodische Randbedingungen werden hier angewendet, um das Zusammenwirken der Cluster fuer niedere Approximanten ikosaedrischer Quasikristalle zu untersuchen. Deshalb werden die Linearen Muffin-Tin Orbitale in einem Superzellenkonzept, die Tight-Binding Linearen Muffin-Tin Orbitale in einem Cluster-Rekursionsverfahren und die Landauer/Buettiker-Methode in dieser Arbeit eingesetzt. Auf der Grundlage der ab-initio Ergebnisse werden spektrale Modelle (Lorentz-Funktionen) fuer den spektralen spezifischen Widerstand gebildet. Der Uebergang zum Quasikristall erfolgt durch Skalierung der Modellparameter auf der Grundlage der gemessenen Thermokraft. Die optische Leitfaehigkeit und die Temperaturverlaeufe des Widerstandes, der Thermokraft, des Hall-Koeffizienten und der elektronischen Waermeleitfaehigkeit einiger ikosaedrischer Systeme werden so durch je zwei Lorentz-Funktionen beschrieben. Wir zeigen, dass die Transportanomalien zusammen mit den spektralen Feinstrukturen empfindlich vom Subsystems des jeweils aktiven Uebergangsmetallsabhaengen (Orientierung und Dekoration der ikosaedrischen Cluster).

No description available.