In this dissertation we present the main results about the magnetic properties of elastic ferromagnets based on the analysis of different behaviours of the exchange parameter O (or exchange interaction). Firstly, we analyzed the variation of exchange parameter O with H and T , i.e., O vH w , O vT w and O vH,T w , obtaining an additional contribution whitout defined physically origin, vH,T w adic { ´S , which when added to the conventional entropy, conv { ´S , results in the variation of total entropy, total { ´S , obtained by Maxwell¡¦s relation. In what follows, we implement a model that includes a vibrational energy in the Einstein approximation for high temperatures, and an other with a quadratic dependence of the isothermal compressibility with the temperature by means of the relation 2 o T K ­ K y a T , so that obtain an additional contribution with defined physically origin. These additional contributions are obtained by magnetoelastic coupling to rewrite the system in terms of the exchange parameter O x that when applied to the model entropy exchange (proposal by Plaza-Campoy), leads to additional contributions to the { ´S eT curves. In a third approximation, we formulate the O parameter within the RKKY fenomenology, Ë Í o RKKY O ­ O J ç , and analyse the magnetic properties (magnetization, exchange parameter, deformation, magnetic entropy, etc.) for different regions of the RKKY curve. In this fenomenology, the exchange parameter varies in a non linear form as a function of the deformation, although when we get closer to a linear region we verified that the Bean- Rodbell model approximates well the RKKY model. Finally, we start from a generalized exchange Hamiltonian and formulate an generalized exchange energy that inserted in the Gibbs free energy, promotes an additional contribution to the magnetic properties, showing up the importance of the v1 4 w factor in the exchange hamiltonian when the exchange parameter depends on the interatomic distances. / Nesta dissertacao sao apresentados os principais resultados das propriedades magneticas de ferromagnetos elasticos baseados na analise de diferentes comportamentos do parametro de troca O (ou interacao de troca). Primeiramente, analisou-se a variacao do parametro O com H e T , ou seja, O vH w , O vT w e O vH,T w , obtendo-se uma contribuicao adicional sem origem fisica definida, vH,T w adic { ´S , que ao ser somada a entropia convencional, conv { ´S , resulta na variacao de entropia total, total { ´S , obtida a partir da relacao de Maxwell. Em seguida, nos implementamos um modelo que contem uma energia vibracional na aproximacao de Einstein para altas temperaturas, e outro com a dependencia quadratica da compressibilidade isotermica com a temperatura pela relacao v w 2 o T K T ­ K y a T , de forma a obtermos contribuicoes adicionais com uma origem fisica definida. Tais contribuicoes adicionais sao obtidas por meio do acoplamento magnetoelastico ao reescrever o sistema em termos de um parametro de troca O x que ao ser aplicado no modelo da entropia de troca (proposta por Plaza-Campoy), apresentam as contribuicoes adicionais nas curvas de { ´S eT . Em uma terceira aproximacao, formulamos o parametro O na fenomenologia RKKY, Ë Í o RKKY O ­ O J ç , e analisamos as propriedades magneticas (magnetizacao, parametro de troca, deformacao, entropia magnetica) para regioes diferentes da curva oscilatoria da interacao RKKY. Nesta fenomenologia o parametro de troca varia de forma nao linear com a deformacao, porem quando nos aproximamos de uma regiao quase linear verificamos que o modelo de Bean-Rodbell se aproxima bem do modelo RKKY. Por fim, partimos de uma hamiltoniana de troca generalizada e formulamos uma energia de troca generalizada que ao ser inserida na energia livre de Gibbs, promove uma contribuicao adicional nas propriedades magneticas, evidenciando a importancia do fator v1 4 w na hamiltoniana de troca quando o parametro de troca depende das distancias interatomicas.

<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>

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.