Um problema de interferências quânticas: segregação de impurezas em sistemas metálicos nanoestruturados

• Autor(a) principal: Teixeira, Danielle Gonçalves
• Data de Publicação: 2012
• Tipo de documento: Dissertação
• Idioma: por
• Título da fonte: Biblioteca Digital de Teses e Dissertações da UERJ
• Texto Completo: http://www.bdtd.uerj.br/handle/1/7684
• topic: Multilayer; Segregation; Green s Functions; Multicamadas; Segregação; Funções de Green; Materiais nanoestrurados; Nanoestrutura; CNPQ::CIENCIAS EXATAS E DA TERRA::MATEMATICA::MATEMATICA APLICADA

In this work we study the problem of substitutional impurity segregation in metallic nanostructured systems consisting of juxtaposition of layers (multilayer). Using a single band tight-binding model we calculate the electronic structure of these systems, considering a simple cubic lattice in two growth directions: (001) and (011). Due to the loss of symmetry of the system, the Hamiltonian is written as a function of a wave vector k parallel to the plane, and an index l which denotes an arbitrary plane of the system. Firstly, we calculate the electronic structure of the system with atoms of type A and investigate the changes in the electronic structure when an impurity of type B is introduced in an arbitrary plane of the system. We calculate the potential introduced by this impurity taking into account the charge neutrality through the Friedel sum rule. We also calculate the total electronic energy variation ΔEl as a function of the impurity position. As a substrate we consider systems with occupations equal to 0.94 and 0.54 per band, simulating Ni and Cr systems in our model. The impurities are also transition metals - Mn , Fe and Co . In all investigated cases, it was verified that the variation of the total electronic energy presents an oscillatory behavior that depends on the position in which the impurity is placed, from the surface plane up to several inner planes of the system. As a result, in all cases it has been verified the occurrence of more favorable planes to the location of impurity. When considering a relatively large number of planes, one case in particular drew attention by a remarkable beating on the oscillatory behavior of ΔEl. We also study the behavior of the total electronic energy variation, when layers (films) are grown up on the substrate and an impurity of the same type of the layers is placed in the substrate. In our model calculation, a difference between the size of the atoms of the substrate and the film is taken into account. We also investigate the influence of temperature on the total electronic energy oscillatory behavior, considering the Sommerfeld expansion.