Global ETD Search

1	The calculation of the thermal dependency of the magnetic susceptibility in extended systems with ab initio electronic structure parameters Negodaev, Igor 18 February 2011 (has links) La tesi estudia l'acoblament magnètic en sistemes de diferent dimensionalitat amb mètodes multireferencials. L’objectiu principal del treball és calcular propietats macroscòpiques, com la dependència de la susceptibilitat magnètica amb la temperatura, a partir de la constant d'intercanvi magnètic calculada, J. Aquest paràmetre microscòpic quantifica la interacció magnètica entre dos centres i es pot extreure per ajust de la corba de susceptibilitat experimental en sistemes finits però això no és possible en sistemes magnètics infinits com cadenes o capes 2D. L’estratègia del treball és calcular J en petits clusters i simular els sistemes estesos utilitzant aquesta J en l’Hamiltonià de Heisenberg en models de 8 a 16 centres. Amb l’espectre obtingut es construeixen les corbes de dependència tèrmica de la susceptibilitat magnètica que, comparades amb les experimentals, donen la possibilitat de quantificar les interaccions magnètiques dels materials estudiats a nivell microscòpic. S'han estudiat diferents tipus de sistemes estesos com cadenes i xarxes hexagonals, on els centres magnètics són ions de metalls de transició. / The thesis studies the magnetic coupling in systems of different dimensionality, by using multireference methods. The aim of the work is to determine macroscopic properties such as the thermal dependency of magnetic susceptibility, from the calculated magnetic exchange constant J. This microscopic parameter quantifies the magnetic interaction between two magnetic sites and can be extracted from the experimental susceptibility curve in finite systems. However this extraction is not possible in extended magnetic systems such as chains or 2D-layers. The strategy followed consists in calculating J in small clusters and in simulating the extended systems by introducing the calculated J in the Heisenberg Hamiltonian of 8 to 16 site models. From the spectrum, the thermal dependency of the magnetic susceptibility is the calculated. When compared to the experimental one, this curve gives a quantification of the magnetic interactions of the studied materials at the microscopic level. We have studied different types of extended systems such as chains and hexagonal lattices, where the magnetic sites are transition metal ions. magnetic coupling constant Magnetic susceptibility ab initio calculations CASPT2 DDCI The extended CAS Heisenberg Hamiltonian 54 544
2	Influence of Global Composition and Local Environment on the Spectroscopic and Magnetic Properties of Metallic Alloys Olovsson, Weine January 2005 (has links) <p>Theoretical investigations of spectroscopic and magnetic properties of metallic systems in the bulk, as well as in nanostructured materials, have been performed within the density functional theory. The major part of the present work studies the differences between binding energies of electrons tightly bound to the atoms, the so-called core electrons (in contrast with the valence electrons), that is, core-level binding energy shift (CLS). </p><p>By comparison between corresponding elemental core-levels for atoms situated in different chemical environments we obtain fundamental understanding of bonding properties of materials. The method of choice was the complete screening picture, which includes initial and final state effects on the same footing. The usefulness of CLS stems from that it is sensitive to differences in the chemical environment of an atom, which can be affected on one hand by the global composition of e.g. disordered materials, surfaces and interfaces, and on the other hand by the very local environment around an atom. Here CLSs have been obtained for both components in the fcc random alloys AgPd, CuPd, CuNi, CuPt, CuAu, PdAu, NiPd and NiPt. Moreover the model was extended to the Auger kinetic energy shift for the LMM Auger transition in AgPd alloys. Studies were also applied to the near surface and interface regions of PdMn nano structures on Pd(100), thin CuPd and AgPd films on inert Ru(0001), and at interfaces. The disorder broadening on CLS due to local environment effects was calculated in selected alloys.</p><p>A part of the thesis concern investigations related to the magnetic ordering in Invar alloys, including the influence of local environment effects. A study was made for the dependence of effective exchange parameter on the electron concentration, volume and local chemical composition.</p> Physics core level shift random alloy first principles simulations density functional theory auger kinetic energy Invar alloys exchange parameter classical Heisenberg Hamiltonian complete screening transition state disorder broadening Fysik Physics Fysik
3	Influence of Global Composition and Local Environment on the Spectroscopic and Magnetic Properties of Metallic Alloys Olovsson, Weine January 2005 (has links) Theoretical investigations of spectroscopic and magnetic properties of metallic systems in the bulk, as well as in nanostructured materials, have been performed within the density functional theory. The major part of the present work studies the differences between binding energies of electrons tightly bound to the atoms, the so-called core electrons (in contrast with the valence electrons), that is, core-level binding energy shift (CLS). By comparison between corresponding elemental core-levels for atoms situated in different chemical environments we obtain fundamental understanding of bonding properties of materials. The method of choice was the complete screening picture, which includes initial and final state effects on the same footing. The usefulness of CLS stems from that it is sensitive to differences in the chemical environment of an atom, which can be affected on one hand by the global composition of e.g. disordered materials, surfaces and interfaces, and on the other hand by the very local environment around an atom. Here CLSs have been obtained for both components in the fcc random alloys AgPd, CuPd, CuNi, CuPt, CuAu, PdAu, NiPd and NiPt. Moreover the model was extended to the Auger kinetic energy shift for the LMM Auger transition in AgPd alloys. Studies were also applied to the near surface and interface regions of PdMn nano structures on Pd(100), thin CuPd and AgPd films on inert Ru(0001), and at interfaces. The disorder broadening on CLS due to local environment effects was calculated in selected alloys. A part of the thesis concern investigations related to the magnetic ordering in Invar alloys, including the influence of local environment effects. A study was made for the dependence of effective exchange parameter on the electron concentration, volume and local chemical composition. Physics core level shift random alloy first principles simulations density functional theory auger kinetic energy Invar alloys exchange parameter classical Heisenberg Hamiltonian complete screening transition state disorder broadening Fysik Physics Fysik
4	Experimental and numerical study of a magnetic realization of a Bose-Einstein Condensate in a purely organic spin-1/2 quantum magnet (NIT2Py) Moosavi Askari, Reza 08 1900 (has links) No description available. Free radical crystal Organic quantum magnet Heisenberg Hamiltonian Exchange coupling Electronic structure calculation Density functional theory Broken symmetry approach Energy-mapping approach 1/2 magnetization plateau Antiferromagnetic Dimer Tetramer Bose-Einstein condensate Cristaux à radicaux libres Aimant quantique organique Hamiltonien de Heisenberg Couplage d’échange Calculs de la structure électronique Approche de la symétrie brisée Plateau 1/2 en aimantation Antiferromagnétique Dimère Tétramère Condensat de Bose-Einstein
5	Theoretical investigation of size effects in multiferroic nanoparticles Allen, Marc Alexander 05 August 2020 (has links) Over the last two decades, great progress has been made in the understanding of multiferroic materials, ones where multiple long-range orders simultaneously exist. However, much of the research has focused on bulk systems. If these materials are to be incorporated into devices, they would not be in bulk form, but would be miniaturized, such as in nanoparticle form. Accordingly, a better understanding of multiferroic nanoparticles is necessary. This manuscript examines the multiferroic phase diagram of multiferroic nanoparticles related to system size and surface-induced magnetic anisotropy. There is a particular focus on bismuth ferrite, the room-temperature antiferromagnetic-ferroelectric multiferroic. Theoretical results will be presented which show that at certain sizes, a bistability develops in the cycloidal wavevector. This implies bistability in the ferroelectric and magnetic moments of the nanoparticles. This novel magnetoelectric bistability may be of use in the creation of an electrically-written, magnetically-read memory element. / Graduate bismuth ferrite bfo nanoparticle nanomagnetism multiferroics optimization magnetism ferroelectric bistability anisotropy surface anisotropy weak ferromagnetism antiferromagnetism Dzyaloshinskii-Moriya interaction cycloid numerical methods condensed matter solid state physics magnetoelectric effect room-temperature multiferroic superexchange magnetic memory spin canting g-type antiferromagnetism Heisenberg Hamiltonian Nelder-Mead L-BFGS-B mathematica python ferroelectricity perovskite antiferromagnet bifeo3 rhombohedral pseudocubic r3c trigonal physics magnetic memory electrically-written memory curie temperature néel temperature materials science

1

Page generated in 0.07 seconds