Ab initio calculations of magnetic properties of the interstitially doped YFe11Mo compound


Citar

Texto integral

Acesso aberto Acesso aberto
Acesso é fechado Acesso está concedido
Acesso é fechado Somente assinantes

Resumo

The recent increase in the number of studies of RFe11–xMx compounds is related to their promising application as permanent magnets. However, the insufficiently high value of the Curie temperature TC of these compounds is a barrier to their widespread use. The increase in the Curie temperature of these compounds is achieved by doping with the light nonmetallic atoms such as hydrogen, nitrogen, and carbon. In this paper, it is shown numerically that this doping leads to drastic changes of the electronic band dispersions in a wide energy region around the Fermi level. This in turn changes values of the magnetic moments of ions and Heisenberg exchange interaction parameters. The values of ab initio calculated magnetic moments and direct exchange interaction parameters make it possible to calculate the Curie temperatures for both parent and nitrogen-doped compounds within the mean-field approach to the Heisenberg model in the sample of YFe11Mo, a typical representative of the R(Fe,M)12L class. Theoretical values of TC obtained for YFe11Mo and YFe11MoN (514 and 723 K respectively) are consistent with experimental ones (472 and 664 K) with an accuracy of 10%. Also, the calculated increase in TC upon nitrogenization (about 200 K) is in good agreement with the experimental data.

Sobre autores

E. Kokorina

Institute of Electrophysics, Ural Branch

Autor responsável pela correspondência
Email: kokorina@iep.uran.ru
Rússia, Yekaterinburg, 620016

M. Medvedev

Institute of Electrophysics, Ural Branch

Email: kokorina@iep.uran.ru
Rússia, Yekaterinburg, 620016

I. Nekrasov

Institute of Electrophysics, Ural Branch

Email: kokorina@iep.uran.ru
Rússia, Yekaterinburg, 620016

Arquivos suplementares

Arquivos suplementares
Ação
1. JATS XML

Declaração de direitos autorais © Pleiades Publishing, Inc., 2016