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Master's Dissertation
DOI
10.11606/D.43.1995.tde-05082013-163412
Document
Author
Full name
Ângela Burlamaqui Klautau Crispino
Institute/School/College
Knowledge Area
Date of Defense
Published
São Paulo, 2000
Supervisor
Committee
Pessoa, Sonia Frota (President)
Muniz, Roberto Bechara
Oppenheim, Ivette Frida Cymbaum
Title in Portuguese
Estudo das propriedades locais de impurezas substitucionais de FE em PD, SC, Y, TI e ZR
Keywords in Portuguese
Impurezas
Metais de Transição
Momento Magnético Local
Propriedades Hiperfinas
Abstract in Portuguese
Neste trabalho determinamos a estrutura eletrônica em torno de uma impureza substitucional de Fe nos metais de transição Pd, Sc, Y, Ti e Zr. Para realizar estes cálculos utilizamos urn método de primeiros princípios dentro da aproximação de densidade local, o RS-LMTO-ASA ("Real Space-Linear Muffin-Tin Orbital-Atomic Sphere Approximation''). Os resultados encontrados para os momentos magnéticos são comparados com outros cálculos te6ricos da literatura, e com resultados experimentais, quando existentes. Em particular, para o sistema com uma impureza de Fe em Pd analisamos os mecanismos de formação do momento magnético gigante. No caso da impureza de Fe nos hospedeiros Sc, Y, Ti e Zr, onde dois sítios distintos são observados experimentalmente, os resultados deste trabalho ajudam a identificar o sítio magnético como sendo o sítio substitucional. Calculamos também o comportamento do deslocamento isomérico e do campo hiperfino no sitio de Fe nos vários sistemas. Os valores determinados apresentam, em geral, excelente concordância com os resultados experimentais disponíveis na literatura.
Title in English
Study of local properties of substitutional impurities "FE" to "DP", "SC", "Y", "IT" and "ZR"
Keywords in English
Hyperfine Properties
Impurities
Local Magnetic Moment
Transition Metals
Abstract in English
In this work we use a first principles method within the local density approximation, the RS-LMTO-ASA (Real Space-Linear Muffin-Tin Orbitals-Atomic Sphere Approximation) to study the electronic structure around substitutional Fe impurities in Pd, Sc, Y, Ti and Zr hosts. We compare our results for the local magnetic moments at the impurity site with those obtained by other methods in the literature and with experimental results when available. For the substitutional Fe impurity in Pd we investigate the formation of the giant magnetic moment, which appears in this system. For the Fe impurity in Sc, Y, Ti and Zr, where two different sites for the Fe are observed experimentally, our results can help with site identification. We show beyond any doubt that the magnetic site is associated with the substitutional Fe in these hosts. Finally we also calculate the isomer shift and hyperfine contact field at the Fe impurity in all the systems. The values are in general in excellent agreement with experiment and other calculations, when available in the literature.
 
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42426Klautau.pdf (7.21 Mbytes)
Publishing Date
2014-09-03
 
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