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Ab initio calculation of the crystal field in r(fe1-xmx)12 compounds

Objetivo



The goal of the proposed work is to apply the novel ab initio calculation method and to critically test its suitability for the problem of the crystal field interaction in 3d-4f intermetallics, which provides the clue to magnetic anisotropy and coercivity of modern permanent magnet materials. With this end in view, it is proposed to carry out self-consistent spin-polarised calculations of the electronic structure and the rare-earth crystal field parameters of an important family of permanent magnet materials, R(Fe1-xMx)l2, where R=rare earth, M=V,Ti,Mo. On the basis of the thus obtained crystal field parameters, it is proposed to calculate the macroscopic magnetic anisotropy of the compounds concerned, including, where applicable, spin-reorientation transition points and temperature dependence of the canting angle. It is further proposed to calculate local magnetic moments as well as hyperfine fields and electric field gradients on the iron sites. The results of these calculations will be compared directly with experimental data available in literature.

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Programa(s)

Tema(s)

Convocatoria de propuestas

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Régimen de financiación

RGI - Research grants (individual fellowships)

Coordinador

Max-Planck-Gesellschaft zur Förderungder Wissenschaften e.V.
Aportación de la UE
Sin datos
Dirección
40,Bayreuther Straße
01187 Dresden
Alemania
Coste total
Sin datos

Participantes (1)