<p>In this thesis we discuss in detail the density-matrix renormalization group (DMRG) for simulating low-energy properties of quantum spin models. We implement an original DMRG routine on the S=1/2 antiferromagnetic Heisenberg chain and benchmark its efficiency against exact results (energies, correlation functions, etc.) as well as conformal field-theoretical calculations due to finite-size scaling (ground-state energy and spin gap logarithmic corrections). Moreover, we apply the DMRG to a two-leg square ladder system, where in addition to bilinear exchange terms, we also consider an additional cyclic four-spin ring-exchange. The transposition of four spins gives rise to biquadratic exchange terms which are non-trivial to implement in the DMRG. Intermediate results of the ring-exchange are presented along with the difficulties presently encountered.</p> / Master of Science (MSc)

Les propriétés magnétiques des matériaux sont fortement connectées à leur structure cristallographique. Nous proposons un modèle atomique de la dynamique d'aimantation capable de rendre compte de cette magnétoélasticité. Bien que ce travail s'inscrive dans une thématique générale de l'étude des matériaux magnétiques en température, nous la particularisons à un seul élément, le Cobalt. Dans ce modèle effectif, les atomes sont décrits par 3 vecteurs classiques qui sont position, impulsion et spin. Ils interagissent entre eux via un potentiel magnéto-mécanique ad hoc. On s'intéresse tout d'abord à la dynamique de spin atomique. Cette méthode permet d'aborder simplement l'écriture des équations d'évolution d'un système atomique de spins dans lequel la position et l'impulsion des atomes sont gelées. Il est toutefois possible de définir une température de spin permettant de développer naturellement une connexion avec un bain thermique. Montrant les limites d'une approche stochastique, nous développons une nouvelle formulation déterministe du contrôle de la température d'un système à spins.Dans un second temps, nous développons et analysons les intégrateurs géométriques nécessaires au couplage temporel de la dynamique moléculaire avec cette dynamique de spin atomique. La liaison des spins avec le réseau est assurée par un potentiel magnétique dépendant des positions des atomes. La nouveauté de ce potentiel réside dans la manière de paramétrer l'anisotropie magnétique qui est la manifestation d'un couplage spin-orbite. L'écriture d'un modèle de paires étendu de l'anisotropie permet de restituer les constantes de magnétostriction expérimentales du hcp-Co. En considérant un système canonique, où pression et température sont contrôlées, nous avons mis en évidence la transition de retournement de spin si particulière au Co vers 695K.Nous finissons par l'étude des retournements d'aimantation super-paramagnétiques de nanoplots de Co permettant de comparer ce couplage spin-réseau aux mesures récentes. / The magnetic properties of materials are strongly connected to their crystallographic structure. An atomistic model of the magnetization dynamics is developed which takes into account magneto-elasticity. Although this study is valid for all magnetic materials under temperatures, this study focuses only on Cobalt. In our effective model, atoms are described by three classical vectors as position, momentum and spin, which interact via an ad hoc magneto-mechanical potential.The atomistic spin dynamics is first considered. This method allows us to write the evolution equations of an atomic system of spins in which positions and impulsions are first frozen. However, a spin temperature is introduced to develop a natural connection with a thermal bath. Showing the limits of the stochastic approach, a genuine deterministic approach is followed to control the canonical temperature in this spin system.In a second step, several geometrical integrators are developed and analyzed to couple together both the molecular dynamics and atomic spin dynamics schemes. The connection between the spins and the lattice is provided by the atomic positions dependence of the magnetic potential. The novelty of this potential lies in the parameterization of the magnetic anisotropy which originates in the spin-orbit coupling. Using a dedicated pair model of anisotropy, the magnetostrictive constants of hcp-Co are restored. In a canonical system where pressure and temperature are controlled simultaneously, the transition of rotational magnetization of Co is found.Finally the magnetization reversals of super-paramagnetic Co nanodots is studied to quantify the impact of spin-lattice coupling respectively to recent measurements.

<p>This thesis is divided into two parts. In the first part we study thermodynamics of the two-dimensional Heisenberg ferromagnet with dipolar interaction. This interaction breaks the conditions of the Mermin-Wagner theorem, resulting in a finite transition temperature. Our calculations are done within the framework of the self-consistent spin-wave theory (SSWT), which is modified in order to include the dipolar interaction. Both quantum and classical versions of the Heisenberg model are considered.</p><p>The second part of the thesis investigates the chemical bonding in solids from the first principles calculations. A new chemical bonding indicator called balanced crystal orbital overlap population (BCOOP) is developed. BCOOP is less basis set dependent than the earlier indicators and it can be used with full-potential density-functional theory (DFT) codes. We apply BCOOP formalism to the chemical bonding in the high-T_c superconductor MgB2 and the theoretically predicted MAX phase Nb3SiC2. We also study how the chemical bonding results in a repulsive hydrogen–hydrogen interaction in metal hydrides. The role of this interaction in the structural phase transition in Ti3SnHx is investigated.</p>

This thesis is divided into two parts. In the first part we study thermodynamics of the two-dimensional Heisenberg ferromagnet with dipolar interaction. This interaction breaks the conditions of the Mermin-Wagner theorem, resulting in a finite transition temperature. Our calculations are done within the framework of the self-consistent spin-wave theory (SSWT), which is modified in order to include the dipolar interaction. Both quantum and classical versions of the Heisenberg model are considered. The second part of the thesis investigates the chemical bonding in solids from the first principles calculations. A new chemical bonding indicator called balanced crystal orbital overlap population (BCOOP) is developed. BCOOP is less basis set dependent than the earlier indicators and it can be used with full-potential density-functional theory (DFT) codes. We apply BCOOP formalism to the chemical bonding in the high-T_c superconductor MgB2 and the theoretically predicted MAX phase Nb3SiC2. We also study how the chemical bonding results in a repulsive hydrogen–hydrogen interaction in metal hydrides. The role of this interaction in the structural phase transition in Ti3SnHx is investigated.

The physics of cuprates is strongly influenced by the dimension of the cooper-oxygen network in the considered crystals. Due to the rich manifoldness of different network geometries realized by nature, cuprates are ideal model systems for experimental and theoretical studies of low-dimensional, strongly correlated systems. The dimensionality of the considered model compounds varies between zero and three with a focus on one- and two-dimensional compounds. Starting from LDA band structure calculations, the relevant orbitals for the low-energy physics have been characterized together with a discussion of the chemical bonding in the investigated compounds. By means of a systematic approach for various compounds, the influence of particular structural components on the electronic structure could be concluded. For the undoped cuprate compounds, paramagnetic LDA band structure calculations yield a metallic groundstate instead of the experimentally observed insulating behavoir. The strong correlations were taken into account using Hubbard- or Heisenberg-like models for the investigation of the magnetic couplings in cuprates. The necessary parameters were obtained from tight-binding parameterizations of LDA band structures. Finallly, several ARPES as well as XAS measurements were interpreted. The present work shows, that the combination of experiment, LDA, and model calculations is a powerful tool for the investigation of the electronic structure of strongly correlated systems.

Made available in DSpace on 2016-06-02T20:15:29Z (GMT). No. of bitstreams: 1 5202.pdf: 3904832 bytes, checksum: c623a581c3cdb03d9cc81fc16ecef935 (MD5) Previous issue date: 2013-04-08 / Universidade Federal de Minas Gerais / This thesis presents a study of the magnetization plateau and the phenomenon of geometrical frustration in spin systems applied to lattices with triangular structure, as well as the results achieved by applying the differential operator technique of the Ising and Heisenberg models with external magnetic field applied to the easy magnetization axis z, their phase diagrams, behavior plateaus observed and analyzed according to the Haldane conjecture and appearance of plateaus presented by Oshikawa, Yamanaka and Affleck, and also to study the behavior of the magnetic susceptibility in order to verify the behavior of frustrated systems using the frustration factor f= &#952;WC/TN to verify frustration encountered at various stages of the study models / Este trabalho apresenta um estudo da magnetização de platô e do fenômeno de frustração geométrica em sistemas de spins, aplicados às redes com estrutura triangular, bem como os resultados alcançados aplicando-se a técnica do operador diferencial a modelos de Ising e Heisenberg com campo magnético externo aplicado sobre o eixo fácil de magnetização z, seus diagramas de fases e comportamento de platôs observados e analisados segundo a conjectura de Haldane e a condição de aparecimento de platôs apresentada por Oshikawa, Yamanaka e Affleck, e ainda, o estudo do comportamento da susceptibilidade magnética com o objetivo de verificar o comportamento dos sistemas frustrados utilizando-se o fator de frustração f= &#952;WC/TN para verificar a frustração nas diversas fases encontradas ao longo do estudo dos modelos.

The physics of cuprates is strongly influenced by the dimension of the cooper-oxygen network in the considered crystals. Due to the rich manifoldness of different network geometries realized by nature, cuprates are ideal model systems for experimental and theoretical studies of low-dimensional, strongly correlated systems. The dimensionality of the considered model compounds varies between zero and three with a focus on one- and two-dimensional compounds. Starting from LDA band structure calculations, the relevant orbitals for the low-energy physics have been characterized together with a discussion of the chemical bonding in the investigated compounds. By means of a systematic approach for various compounds, the influence of particular structural components on the electronic structure could be concluded. For the undoped cuprate compounds, paramagnetic LDA band structure calculations yield a metallic groundstate instead of the experimentally observed insulating behavoir. The strong correlations were taken into account using Hubbard- or Heisenberg-like models for the investigation of the magnetic couplings in cuprates. The necessary parameters were obtained from tight-binding parameterizations of LDA band structures. Finallly, several ARPES as well as XAS measurements were interpreted. The present work shows, that the combination of experiment, LDA, and model calculations is a powerful tool for the investigation of the electronic structure of strongly correlated systems.

We consider integrable boundary states in the Heisenberg model. We begin by reviewing the algebraic Bethe Ansatz as well as integrable boundary states in spin chains. Then a new class of integrable states that was introduced last year by Caetano and Komatsu is described and expanded. We call these states the crosscap states. In these states each spin is entangled with its antipodal spin. We present a novel proof of the integrability of both a crosscap state that is known in the literature and one that is not previously known. We then use the machinery of the algebraic Bethe Ansatz to derive the overlaps between the crosscap states and off-shell Bethe states in terms of scalar products and other known overlaps. / Vi undersöker integrable gränstillstånd i Heisenbergmodellen. Vi börjar med att gå igenom den algebraiska Betheansatsen och integrabla gränstillstånd i spinnkedjor. Sedan beskrivs och expanderas en ny klass av integrabla tillstånd som introducerades förra året av Caetano och Komatsu. Vi kallar dessa tillstånd crosscap-tillstånd. I dessa tillstånd är varje spinn intrasslat med sin antipodala motsvarighet. Vidare presenterar vi ett nytt bevis av integrerbarheten hos både ett tidigare känt och ett nytt crosscap-tillstånd. Sedan använder vi den algebraiska Betheansatsens maskineri för att härleda överlappen mellan crosscap-tillstånden och off-shell Bethe tillstånd i termer av skalärprodukter och andra kända överlapp.

In this work a numerical approach for the determination of the energy spectra and the calculation of thermodynamic properties of magnetic molecules is presented. The work is focused on the treatment of spin systems which exhibit point-group symmetries. Ring-like and archimedean-type structures are discussed as prominent examples. In each case the underlying spin quantum system is modeled by an isotropic Heisenberg Hamiltonian. Its energy spectrum is calculated either by numerical exact diagonalization or by an approximate diagonalization method introduced here. In order to implement full spin-rotational symmetry the numerical approach at hand is based on the use of irreducible tensor operators. Furthermore, it is shown how an unrestricted use of point-group symmetries in combination with the use of irreducible tensor operators leads to a reduction of the dimensionalities as well as to additional information about the physics of the systems. By exemplarily demonstrating how the theoretical foundations of the irreducible tensor operator technique can be realized within small spin systems the technical aspect of this work is covered. These considerations form the basis of the computational realization that was implemented and used in order to get insight into the investigated systems.

In this work we studied magnetic properties of molecular magnets of the new heteropolyanion {Cu20}, dodecanuclear cluster {Ni12}, and the heterometallic {Cr7M} wheels, in which one of the CrIII ions of Cr8 has been replaced by a Fe, Cu, Zn, Ni, ion with this extra-spin acts as local probe for the spin dynamics.Such systems have been synthesized recently and they are well described using the Heisenberg spin Hamiltonian with a Zeeman term of an applied magnetic field along the z-axis. Using the numerical exact diagonalization method, we have calculated the energy spectrum and the eigenstates for different compounds,and we have used them for reexamining the available experimental susceptibility data to determine the values of exchange parameters.We have studied the thermodynamic properties such magnetization, susceptibility, heat-capacity. At low temperature regions molecular magnets act as individual quantum nanomagnets and can display super-paramagnetic phenomena like macroscopic quantum tunneling, ground state degeneracy, level-crossing. A crucial issue for understanding these phenomena is the coupling between magnetic molecular levels and the environment such as nuclear spins. We have modeled the behavior of the proton spin lattice relaxation rate as a function of applied magnetic field for low temperatures as it is measured in Nuclear Magnetic Resonance (NMR) experiments.