The impact of the spin degree of freedom on the transport properties of electrons traveling through magnetic materials has been known since the pioneer work of Mott [1]. Since then it has been demonstrated that the spin angular momentum plays a key role in the scattering process of electrons in magnetic multilayers. This role has been emphasized by the discovery of the Giant Magnetoresistance in 1988 by Fert and Grunberg [2, 3]. Among the numerous applications and effects that emerged in mesoscopic devices two mechanisms have attracted our attention during the course of this thesis: the spin transfer torque and the spin Hall effects. The former consists in the transfer of the spin angular momentum from itinerant carriers to local magnetic moments [4]. This mechanism results in the current-driven magnetization switching and excitations, which has potential application in terms of magnetic data storage and non-volatile memories. The latter, spin Hall effect, is considered as well to be one of the most fascinating mechanisms in condensed matter physics due to its ability of generating non-equilibrium spin currents without the need for any magnetic materials. In fact the spin Hall effect relies only on the presence of the spin-orbit interaction in order to create an imbalance between the majority and minority spins. The objective of this thesis is to investigate the impact of disorder on spin dependent transport phenomena. To do so, we identified three classes of systems on which such disorder may have a dramatic influence: (i) antiferromagnetic materials, (ii) impurity-driven spin-orbit coupled systems and (iii) two dimensional semiconducting electron gases with Rashba spin-orbit coupling. Antiferromagnetic materials - We showed that in antiferromagnetic spin-valves, spin transfer torque is highly sensitive to disorder, which prevents its experimental observation. To solve this issue, we proposed to use either a tunnel barrier as a spacer or a local spin torque using spin-orbit coupling. In both cases, we demonstrated that the torque is much more robust against impurities, which opens appealing venues for its experimental observation. Extrinsic spin-orbit coupled systems - In disordered metals accommodating spin orbit coupled impurities, it is well-known that spin Hall effect emerges due to spin dependent Mott scattering. Following a recent prediction, we showed that another effect coexists: the spin swapping effect, that converts an incoming spin current into another spin current by "swapping" the momentum and spin directions. We showed that this effect can generate peculiar spin torque in ultrathin magnetic bilayers. Semiconductors spintronics - This last field of research has attracted a massive amount of hope in the past fifteen years, due to the ability of coherently manipulating the spin degree of freedom through interfacial, so-called Rashba, spin-orbit coupling. However, numerical simulations failed reproducing experimental results due to coherent interferences between the very large number of modes present in the system. We showed that spin-independent disorder can actually wash out these interferences and promote the conservation of the spin signal. In the course of this PhD, we showed that while disorder-induced dephasing is usually detrimental to the transmission of spin information, in selected situation, it can actually promote spin transport mechanisms and participate to the enhancement of the desired spintronics phenomenon.

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The work in this thesis is basically divided into two related but separate investigations. The first part treats simple chemical reactions of adsorbate molecules on metallic surfaces, induced by means of a scanning tunneling probe (STM). The investigation serves as a parameter free extension to existing theories. The theoretical framework is based on a combination of density functional theory (DFT) and non-equilibrium Green's functions (NEGF). Tunneling electrons that pass the adsorbate molecule are assumed to heat up the molecule, and excite vibrations that directly correspond to the reaction coordinate. The theory is demonstrated for an OD molecule adsorbed on a bridge site on a Cu(110) surface, and critically compared to the corresponding experimental results. Both reaction rates and pathways are deduced, opening up the understanding of energy transfer between different configurational geometries, and suggests a deeper insight, and ultimately a higher control of the behaviour of adsorbate molecules on surfaces. The second part describes a method to calculate STM images in the low bias regime in order to overcome the limitations of localized orbital DFT in the weak coupling limit, i.e., for large vacuum gaps between a tip and the adsorbate molecule. The theory is based on Bardeen's approach to tunneling, where the orbitals computed by DFT are used together with the single-particle Green's function formalism, to accurately describe the orbitals far away from the surface/tip. In particular, the theory successfully reproduces the experimentally well-observed characteristic dip in the tunneling current for a carbon monoxide (CO) molecule adsorbed on a Cu(111) surface. Constant height/current STM images provide direct comparisons to experiments, and from the developed method further insights into elastic tunneling are gained.