Nous avons étudié la dynamique de spin d'un atome de Mn inséré dans une boite quantique CdTe. Nos résultats montrent que la relaxation de spin du Mn est plus rapide lorsque la boite quantique contient un exciton. Ceci peut permettre une orientation optique du spin du Mn. Le mélange de bande de valence est le paramètre essentiel permettant la relaxation rapide du spin du Mn dans le champ d'échange de l'exciton. Ce mélange de bande de valence est controlé par la forme et les contraintes dans la boite quantique. L'influence de ces paramètres sur la dynamique du pompage optique a été analysée en détail. Nos simulations du pompage optique sont en bon accord avec les expériences. La dynamique cohérente d'un Mn individuel a aussi été étudiée. L'influence sur le pompage optique de la dynamique cohérente du spin électronique et nucléaire est discutée. Nous avons montré que le couplage entre spin électronique et nucléaire peut être contrôlé optiquement permettant une manipulation du spin du Mn. Nous avons finalement montré que la combinaison d'une excitation résonante optique et micro-onde peut être utilisée pour détecter optiquement la résonance magnétique d'un Mn dans une boite quantique CdTe. / We have studied the spin dynamics of an individual Mn atom embedded a CdTe quantum dot. Our results show that the Mn spin relaxation is faster when the quantum dot contains an exciton. This can result in an optical orientation of the Mn spin. The valence band mixing is the critical parameter for the fast relaxation rates of the Mn spin in the exchange field of the exciton. This valence band mixing is controlled by the shape and strain of the quantum dot. The influence of these parameters on the optical pumping dynamics were analyzed in detail. Our simulation of optical pumping are in good agreement with experiments. The coherent dynamics of an individual Mn spin was also investigated. We discussed the influence of the coherent dynamics of the coupled electronic and nuclear spins on the optical pumping. We have shown that optically controlled coupling between electronic and nuclear spins could be used for Mn spin switching. We finally demonstrated that the combination of resonant laser and microwave fields can be used to optically detect the magnetic resonance of a Mn spin in a CdTe quantum dot.

Nous avons étudié la dynamique de spin d'un atome de Mn inséré dans une boite quantique CdTe. Nos résultats montrent que la relaxation de spin du Mn est plus rapide lorsque la boite quantique contient un exciton. Ceci peut permettre une orientation optique du spin du Mn. Le mélange de bande de valence est le paramètre essentiel permettant la relaxation rapide du spin du Mn dans le champ d'échange de l'exciton. Ce mélange de bande de valence est controlé par la forme et les contraintes dans la boite quantique. L'influence de ces paramètres sur la dynamique du pompage optique a été analysée en détail. Nos simulations du pompage optique sont en bon accord avec les expériences. La dynamique cohérente d'un Mn individuel a aussi été étudiée. L'influence sur le pompage optique de la dynamique cohérente du spin électronique et nucléaire est discutée. Nous avons montré que le couplage entre spin électronique et nucléaire peut être contrôlé optiquement permettant une manipulation du spin du Mn. Nous avons finalement montré que la combinaison d'une excitation résonante optique et micro-onde peut être utilisée pour détecter optiquement la résonance magnétique d'un Mn dans une boite quantique CdTe. / We have studied the spin dynamics of an individual Mn atom embedded a CdTe quantum dot. Our results show that the Mn spin relaxation is faster when the quantum dot contains an exciton. This can result in an optical orientation of the Mn spin. The valence band mixing is the critical parameter for the fast relaxation rates of the Mn spin in the exchange field of the exciton. This valence band mixing is controlled by the shape and strain of the quantum dot. The influence of these parameters on the optical pumping dynamics were analyzed in detail. Our simulation of optical pumping are in good agreement with experiments. The coherent dynamics of an individual Mn spin was also investigated. We discussed the influence of the coherent dynamics of the coupled electronic and nuclear spins on the optical pumping. We have shown that optically controlled coupling between electronic and nuclear spins could be used for Mn spin switching. We finally demonstrated that the combination of resonant laser and microwave fields can be used to optically detect the magnetic resonance of a Mn spin in a CdTe quantum dot.

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<p>The present thesis deals with the application of <i>ab-initio</i> electronic structure calculations based on density functional theory for material design.</p><p>The correlation between magnetic properties and electronic structures has been investigated in detail for diluted magnetic semiconductors (DMS), which have promising application for spintronics devices. The point defects, acting as electron donor or electron acceptor, have been studied for their key role in mediating the long ranged ferromagnetic interaction between transition metal (TM) ions. The electron holes induced by electron acceptor are completely spin polarized in semiconductor and exhibit a very significant efficiency to the ferromagnetic coupling between TM ions. While the electron donor shows a negative effect to the ferromagnetism in the system. The common trend of magnetic interaction and electron charge transfer between TM ions and electron acceptors or electron donators have been outlined. The Coulomb correlation <i>U</i> of <i>d</i> electrons, which could change the energy levels of TM <i>d</i> band respective to the host semiconductor band, also shows a significant influence on the magnetic behavior in DMS. </p><p>The crystallography phase transition under high pressure has also been studied for the iron doped with light element, carbon. Our calculated results show that interstitial carbon defect has little effect on the iron's bcc to hcp phase transition under high pressure. The other carbon iron phases, like Fe₃C, has also been studied in a wide pressure range.</p><p>We also present a first-principles description on the temperature dependence of elastic constant for solids. The total temperature effects are approximated as a sum of two separated parts, the thermal expansion contribution, which gives the normal linearly decreasing effect on the elastic constant with increasing temperature, and the electronic band contribution, which could lead anomalous behavior for thermal elastic constants.</p>

The present thesis deals with the application of ab-initio electronic structure calculations based on density functional theory for material design. The correlation between magnetic properties and electronic structures has been investigated in detail for diluted magnetic semiconductors (DMS), which have promising application for spintronics devices. The point defects, acting as electron donor or electron acceptor, have been studied for their key role in mediating the long ranged ferromagnetic interaction between transition metal (TM) ions. The electron holes induced by electron acceptor are completely spin polarized in semiconductor and exhibit a very significant efficiency to the ferromagnetic coupling between TM ions. While the electron donor shows a negative effect to the ferromagnetism in the system. The common trend of magnetic interaction and electron charge transfer between TM ions and electron acceptors or electron donators have been outlined. The Coulomb correlation U of d electrons, which could change the energy levels of TM d band respective to the host semiconductor band, also shows a significant influence on the magnetic behavior in DMS. The crystallography phase transition under high pressure has also been studied for the iron doped with light element, carbon. Our calculated results show that interstitial carbon defect has little effect on the iron's bcc to hcp phase transition under high pressure. The other carbon iron phases, like Fe3C, has also been studied in a wide pressure range. We also present a first-principles description on the temperature dependence of elastic constant for solids. The total temperature effects are approximated as a sum of two separated parts, the thermal expansion contribution, which gives the normal linearly decreasing effect on the elastic constant with increasing temperature, and the electronic band contribution, which could lead anomalous behavior for thermal elastic constants.

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior / Neste trabalho abordamos algumas propriedades físicas associadas ao transporte spintrônico de nanoestruturas formadas por camadas de semicondutor diluído magnético (SDM) e semicondutor convencional submetidas a campos elétrico e magnético cruzados. O campo elétrico é aplicado na direção de crescimento da nanoestrutura e o campo magnético é aplicado perpendicularmente a essa direção. Estuda mos duas configurações de nanoestruturas onde o SDM localiza-se no poço quântico ou nas barreiras. Mostramos que é possível encontrar um potencial efetivo tipo poço de potencial duplo para um intervalo de intensidades de campos externos, altura da barreira de potencial e largura de poço quântico parabólico. Em tal condição esse sistema pode ser visto como um dispositivo spintrônico chamado filtro de spin, pois consegue selecionar polarizações de spin em diferentes regiões da nanoestrutura. / In the present work we studied properties of the spintronic transport of nanostructures formed by layers of diluted magnetic semiconductors (DMS) and conventional semiconductors with crossed fields applied. The electric field is in the growth direction and the magnetic field is perpendicular t o this one. We studied two configurations of nanostructures where the DMS is located in the barriers or in the well. We will show the possibility of the formation of a double quantum well like effective potential for different values of the applied fields intensities, barriers height and quantum well width. In this situation the system can be seen as a spintronic device called spin filter, since it can control the spin polarization in different regions of the nanostructure.