No description available.

Lo Loc Ping = 多體量子系統問題 / 盧樂平. / Thesis submitted in: October 2004. / Thesis (M.Phil.)--Chinese University of Hong Kong, 2005. / Includes bibliographical references (leaves 168-171). / Text in English; abstracts in English and Chinese. / Lo Loc Ping = Duo ti liang zi xi tong wen ti / Lu Leping. / Abstract --- p.i / 摘要 --- p.ii / Acknowledgment --- p.iii / Chapter I --- Computational Quantum Mechanics and Its Applications 電算量子力學及其應用 --- p.1 / Chapter 1 --- An Overview of Quantum Mechanics and Some Important Tools of Theory --- p.2 / Chapter 1.1 --- The Schrodinger Equation --- p.2 / Chapter 1.2 --- The Variational Method --- p.4 / Chapter 1.2.1 --- Rayleigh-Ritz Approach --- p.4 / Chapter 1.2.2 --- Linear Variation --- p.5 / Chapter 2 --- Theoretical Methodology of Electronic Structures: Ab Initio Molecular Orbital Theory --- p.7 / Chapter 2.1 --- The Molecular Hamiltonian --- p.7 / Chapter 2.2 --- Hartree Description and Linear Combination of Atomic Orbitals Expan- sion --- p.8 / Chapter 2.3 --- Slater Determinant and the Pauli Exclusion Principle --- p.9 / Chapter 2.4 --- The Expansion of E in Terms of Integrals over MOs --- p.11 / Chapter 2.5 --- Derivation of the Hartree´ؤFock Equations --- p.15 / Chapter 2.6 --- The Self-Consistent Field Calculation --- p.18 / Chapter 2.7 --- Koopmans' Theorem --- p.19 / Chapter 2.8 --- Orbital and the Total SCF Electronic Energy --- p.20 / Chapter 2.9 --- AO Basic Sets --- p.21 / Chapter 2.9.1 --- Slater-Type Orbitals --- p.21 / Chapter 2.9.2 --- Gaussian Functions --- p.22 / Chapter 2.10 --- The Hartree-Fock Limit --- p.23 / Chapter 2.11 --- Electron Correlation --- p.23 / Chapter 2.11.1 --- Weakness in the Single Determinant Model --- p.23 / Chapter 2.11.2 --- Configuration Interaction --- p.24 / Chapter 2.11.3 --- The Coupled-Cluster Method --- p.25 / Chapter 2.11.4 --- Density Functional Theory --- p.26 / Chapter 2.12 --- Frontier Orbitals --- p.31 / Chapter 3 --- Theoretical Investigation of the Interaction between Metal and Tris(8- hydroxyquinoline) aluminum in Organic Light Emitting Diodes --- p.32 / Chapter 3.1 --- Organic Light Emitting Diodes and Tris(8-hydro-xyquinoline) aluminum --- p.32 / Chapter 3.2 --- Computational Methodology --- p.33 / Chapter 3.3 --- Alq3 --- p.34 / Chapter 3.3.1 --- Molecular Structure --- p.34 / Chapter 3.3.2 --- Electronic Structure --- p.36 / Chapter 3.3.3 --- Transition and Relaxation Energies --- p.44 / Chapter 3.3.4 --- Interactions with Metals --- p.45 / Chapter 3.4 --- "Li-Alq3, Na-Alq3 and K-Alq3 Complexes" --- p.46 / Chapter 3.4.1 --- Molecular Structure --- p.46 / Chapter 3.4.2 --- Ground-State Electronic Structure --- p.55 / Chapter 3.4.3 --- Transition and Relaxation Energies --- p.67 / Chapter 3.5 --- "Be-Alq3, Mg´ؤAlq3 and Ca´ؤAlq3 Complexes" --- p.68 / Chapter 3.5.1 --- Molecular Structure --- p.68 / Chapter 3.5.2 --- Ground-State Electronic Structure --- p.76 / Chapter 3.5.3 --- Transition and Relaxation Energies --- p.87 / Chapter 3.6 --- "B-Alq3, Al-Alq3 and Ga-Alq3 Complexes" --- p.87 / Chapter 3.6.1 --- Molecular Structure --- p.87 / Chapter 3.6.2 --- Ground-State Electronic Structure --- p.95 / Chapter 3.6.3 --- Transition and Relaxation Energies --- p.106 / Chapter II --- Analytical Studies of Polarons and the Electron-Phonon Interaction 極子與電子一聲子相互作用的 解析研究 --- p.107 / Chapter 4 --- Optimal Coupled-Cluster Approximation of the Ground-State Energy of the E× (α1 + α1) Jahn-Teller System --- p.108 / Chapter 4.1 --- The Jahn-Teller Effect --- p.108 / Chapter 4.2 --- Approximation in the Coupled-Cluster Method and the Jahn-Teller Hamiltonian --- p.110 / Chapter 4.3 --- Variational Coupled-Cluster Approximation --- p.112 / Chapter 4.3.1 --- The Zeroth Level --- p.113 / Chapter 4.3.2 --- The First Level --- p.113 / Chapter 4.3.3 --- The Second and the Third Levels --- p.114 / Chapter 4.4 --- An 'Optimal' Hamiltonian --- p.115 / Chapter 4.5 --- Treatment for the k> 1 Case --- p.117 / Chapter 4.6 --- Energies and Other Physical Phenomena --- p.118 / Chapter 5 --- Small-to-Large Ground-State Polaron Crossover in One-Dimension Extended E×e Jahn-Teller System Using Variational Coupled-Cluster Approximation --- p.134 / Chapter 5.1 --- Polaron Formation --- p.134 / Chapter 5.2 --- Model Hamiltonian and the MLF Transformation --- p.135 / Chapter 5.3 --- Variatonal Coupled-Cluster Approximation --- p.137 / Chapter 5.3.1 --- Zeorth Level --- p.139 / Chapter 5.3.2 --- First Level --- p.139 / Chapter 5.3.3 --- Second Level --- p.142 / Chapter 5.4 --- Energies and Static Correlation Functions --- p.142 / Chapter 5.5 --- Approximate Form of the MLF Transformation for K = 0 --- p.153 / Chapter 5.5.1 --- Zeroth Level --- p.154 / Chapter 5.5.2 --- First Level --- p.155 / Chapter 5.5.3 --- Second Level --- p.156 / Chapter 5.5.4 --- Energies and Static Correlation Functions --- p.157 / Chapter 5.6 --- Synopsis --- p.167 / Bibliography --- p.171

Hole-doped manganite La0.7Ca0.3MnO3 (LCMO) was extensively studied because of its colossal magnetoresistance (CMR) characteristic in a magnetic field. Recently, a new member of CMR family La0.7Ce0.3MnO3 (LCeMO), an electron-doped manganite, raises a new wave of attention for possible application in p-n junction. In this present study, LCMO and LCeMO single layer and bi-layer were grown on SrTiO3 (100) substrate by a pulse laser ablation technique. Due to the neutralization at the p-n junction a possible insulating layer with the anti-ferromagnetic (AFM) property is expected. There is no systematically study of this matter up to date, thus, it is worth to systematically investigate the physical properties of this junction. The result indicates the possible neutralization layer exhibits huge resistance comparison with two lateral layers, the bias current is constrained on the limited thickness of the top layer, which implies the neutralization layer forms a depletion layer that block the current to flow through to the bottom layer. Its electric and magnetic properties may similar to the parent compound LaMnO3 with insulating and anti-ferromagnetic characteristics. Separated by this possible layer, the magnetic coupling between lateral layers is weak. However, the possible AFM layer does pin the magnetic moment of the top layer along the direction perpendicular to the substrate that make a distinct magnetoresistance at low magnetic field.

Hole-doped maganite with middle to narrow bandwidth La1-xCaxMnO3 was extensively studied because of its colossal magnetoresistance (CMR) characteristic under a magnetic field. These kind of materials show un- common magnetic and electric properties. The charge order phase only happens to the region x> 0.5, and along with decreasing temperature, its phase goes from para-insulator to charge-ordered then to antiferromagne- tism. In our studies, we apply correlation function of Green¡¦s function to LCMO and get susceptibility of charge and spin. Then we can get the cri- tical value of Coulomb repulsion inside the material by substituting the experimental values of phase transition temperature. This critical values is the key point of charge-ordered. Then we can also get the size of char- ge gap which decides the stability of charge-ordered phase. After know- ing the Coulomb repulsion and charge gap, we can picture the relation of inside and on-site Coulomb repulsion qualitatively while the transition happens. Here the on-site Coulomb repulsion means to the Hund¡¦s coupl- ing between d electrons. And by this we¡¦ll understand the physics inside CMR materials.

Rezensionen zu Johann Mattheson, Texte aus dem Nachlass. Hg. von Wolfgang Hirschmann und Bernhard Jahn unter Mitarbeit von Hansjörg Drauschke, Karsten Mackensen, Jürgen Neubacher, Thomas Rahn, Dirk Rose und Dominik Stoltz. Olms, Hildesheim – Zürich – New York 2014. 706 S., € 98,–. Wolfgang Hirschmann/Bernhard Jahn (Hgg.), Johann Mattheson als Vermittler und Initiator. Wissenstransfer und die Etablierung neuer Diskurse in der ersten Hälfte des 18. Jahrhunderts. Olms, Hildesheim – Zürich – New York 2010. 514 S., € 68,–.

京都大学 / 新制・課程博士 / 博士(工学) / 甲第25014号 / 工博第5191号 / 新制||工||1991(附属図書館) / 京都大学大学院工学研究科分子工学専攻 / (主査)教授 佐藤 徹, 教授 田中 庸裕, 教授 佐藤 啓文 / 学位規則第4条第1項該当 / Doctor of Philosophy (Engineering) / Kyoto University / DGAM

No description available.

Metal acetylacetonates of the general formula [M(acac)3] (MIII=Cr, Mn, Fe, Co) are among the best investigated coordination compounds. Many of these first-row transition metal complexes are known to have unique electronic properties. Independently, photophysical research with different β-diketonate ligands pointed towards the possibility of a special effect of the 2,4,6-trimethylphenyl substituted acetylacetonate (mesacac) on the electron distribution between ligand and metal (MLCT). We therefore synthesized and fully characterized the previously unknown octahedral title complex. Its solid-state structure shows a Jahn-Teller elongation with two Mn−O bonds of 2.12/2.15 Å and four Mn−O bonds of 1.93 Å. Thermogravimetric data show a thermal stability up to 270 °C. High-resolution mass spectroscopy helped to identify the decomposition pathways. The electronic state and spin configuration of manganese were characterized with a focus on its magnetic properties by measurement of the magnetic susceptibility and triple-zeta density functional theory (DFT) calculations. The high-spin state of manganese was confirmed by the determination of an effective magnetic moment of 4.85 μB for the manganese center.

Low-temperature magnetic force microscopy was used to study the phase diagram of a La1/3Pr1/3Ca1/3MnO3 thin film grown on a (110) NdGaO3 (NGO) substrate by pulsed laser deposition. Traditionally, one can observe the phase change at the nanoscale level as the sample is cooled from room temperature through the transition temperature to liquid nitrogen temperatures, but in this case a fixed voltage ranging from 0 V to 31 V was applied before each cooling cycle. From in and ex situ transport measurements, it is observed that the temperature of the peak of the transition increases with applied field; however, the MFM images show that the magnetic transition begins at a lower temperature with the same increase in field. Thus, this dissertation shows that a new voltage control exists for the phase transition in certain manganites. / text

Ce travail est une contribution à l'étude des excitations de basse énergie des manganites Pr(1-x)Ca(x)MnO(3) (0 ≤ x ≤ 1) par la mesure de la réflectivité entre 0.01 et 2.2 eV en fonction de la température de 4 à 300 K. Les propriétés de ces systèmes d'électrons fortement corrélés sont gouvernées par des interactions en compétition qui induisent un diagramme de phase riche et complexe.<br />Nous interprétons quantitativement la forme et l'évolution des spectres de conductivité optique tirés de la réflectivité, en fonction de (x,T) en utilisant un modèle minimal constitué de deux excitations polaroniques et interbandes dues à l'effet Jahn - Teller. Dans les phases FI et AFI-A, nous relions l'évolution en température du poids spectral de l'excitation JT à l'aimantation par un modèle de double échange. Dans les composés à ordre de charge, nous observons dessous de TCO une augmentation des énergies des transitions optiques que nous attribuons à un renforcement progressif du couplage électron – phonon.