Self-consistent mapping of the ab initio calculations to the multi-orbital p-d-model: Magnetism in α-FeSi2 films as effect of local environment

Описание

Тип публикации: статья из журнала

Год издания: 2017

Идентификатор DOI: 10.1134/S0021364017210044

Аннотация: To accurately translate the results obtained within density functional theory (DFT) to the language of many-body theory we suggest and test the following approach: the parameters of the formulated model are to be found from the requirement that the model self-consistent electron density and density of electron states are as close aПоказать полностьюs possible to the ones found from the DFT-based calculations. The investigation of the phase diagram of the model allows us to find the critical regions in magnetic properties. Then the behaviour of the real system in these regions is checked by the ab initio calculations. As an example we studied the physics of magnetic moment (MM) formation due to substitutions of Si by Fe-atoms or vice versa in the otherwise non-magnetic alloy α-FeSi2. We find that the MM formation is essentially controlled by the interaction of Fe atoms with its next nearest atoms (NNN) and by their particular arrangement. The latter may result in different magnetic states at the same concentrations of constituents. Moreover, one of arrangements produces the counter-intuitive result: a ferromagnetism arises due to an increase of Si concentration in Fe1−xSi2+x ordered alloy. The existing phenomenological models associate the destruction of magnetic moment only with the number of Fe–Si nearest neighbors. The presented results show that the crucial role in MM formation is played by the particular local NNN environment of the metal atom in the transition metal-metalloid alloy. © 2017 Pleiades Publishing, Inc.

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Издание

Журнал: JETP Letters

Номера страниц: 1-5

ISSN журнала: 00213640

Издатель: Maik Nauka-Interperiodica Publishing

Авторы

  • Zhandun V. (Kirensky Institute of Physics, Federal Research Center “Krasnoyarsk Science Centre, Siberian Branch of the Russian Academy of Sciences”, Krasnoyarsk, Russian Federation, Reshetnev Siberian State Aerospace University, Krasnoyarsk, Russian Federation)
  • Zamkova N. (Kirensky Institute of Physics, Federal Research Center “Krasnoyarsk Science Centre, Siberian Branch of the Russian Academy of Sciences”, Krasnoyarsk, Russian Federation)
  • Ovchinnikov S. (Kirensky Institute of Physics, Federal Research Center “Krasnoyarsk Science Centre, Siberian Branch of the Russian Academy of Sciences”, Krasnoyarsk, Russian Federation)
  • Sandalov I. (Kirensky Institute of Physics, Federal Research Center “Krasnoyarsk Science Centre, Siberian Branch of the Russian Academy of Sciences”, Krasnoyarsk, Russian Federation)

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