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Relativistic Theory of Electron Transport in Magnetic Layers
Sýkora, Rudolf ; Turek, Ilja (advisor) ; Šob, Mojmír (referee) ; Drchal, Václav (referee)
Title: Relativistic Theory of Electron Transport in Magnetic Layers Author: Rudolf Sýkora Department / Institute: Institude of Theoretical Physics Supervisor of the doctoral thesis: doc. RNDr. Ilja Turek, DrSc., Department of Condensed Matter Physics Abstract: We review the density-functional theory (DFT) in detail using the Levy Lieb ap- proach. The Kohn Sham scheme is discussed, starting from the simplest spinless non- relativistic case, then including spin and considering potential spin magnetism, and finally deriv- ing the full Kohn Sham Dirac relativistic scheme. The Linear Muffin-Tin Orbital (LMTO) method for electronic-structure calculation is presented, together with mentioning the necessary changes to include the spin-orbit (SO) interaction effects to an otherwise scalar-relativistic (SR) theory. Derivation of an electronic-conductance formula for a layered system is given, based on the Landauer scattering picture and using simple non-equilibrium Green functions. The formal- ism is applied to layered metallic systems of light elements Co, Ni, Cu elements, and to layered systems with a tunnelling barrier, Fe/MgO/Ag and Fe/GaAs/Ag. The effects of the SO interac- tion on the Giant Magnetoresistance (GMR) ratio and/or the Tunnelling Anisotropy Magnetore- sistance (TAMR) for these systems are discussed....
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Structure and dynamics of electronic defects in liquid water
Maršálek, Ondřej ; Jungwirth, Pavel (advisor) ; Horáček, Jiří (referee) ; Pittner, Jiří (referee)
Title: Structure and dynamics of electronic defects in liquid water Author: Ondřej Maršálek Institute: Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic Supervisor: prof. Mgr. Pavel Jungwirth, DSc. Supervisor's e-mail address: pavel.jungwirth@uochb.cas.cz Abstract: In this thesis we present ab inito molecular dynamics simulations of two different electronic defects in water. Photoionization of liquid water produces a cationic hole, which undergoes ultrafast dynamics and forms the hydrated proton and the hydroxyl radical as its products. We study both the dynamics and spectroscopy of this process. The hydrated electron is a key intermediate in radiation chemistry of aqueous systems. We simulate its equilibrium properties in anionic water clusters as well as the dynamics of vertical electron attachment to cold and warm clusters. The hydrated electron reacts with a hydrated proton to form a hydrogen atom. We examine this reaction at a finite temperature in a larger cluster as well as in more detail in a smaller cluster. Because both of the electronic defects studied here are challenging open-shell species, we put emphasis on benchmarking and testing our computational setup. Six published articles are attached to the thesis. Keywords: density functional theory,...
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