Ab initio study of electronic temperature effects on magnetic materials properties

Abstract : We present ab initio calculations of the electronic temperature dependence of the magnetization, electronic energy, and specific heat of FePt L1 0 , fcc-Ni, hcp-Co, and bcc-Fe. We find that atomic magnetic moments in each compound disappear at very high temperature, ranging from 3100 to 8100 K. However, for some compounds, the consequences of this phenomenon are noticeable on the electronic energy and specific heat even at low electronic temperature. Consequently, large deviations from the Sommerfeld approximation and from some previous work that did not take into account explicitly the dependence of the electronic structure on the electronic temperature are shown. Our results are of interest in the field of laser-induced ultrafast magnetization dynamics, since they provide a more precise estimate of the electronic specific heat that enters in the three-temperature model.
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Philippe Scheid, Grégory Malinowski, Stéphane Mangin, Sébastien Lebègue. Ab initio study of electronic temperature effects on magnetic materials properties. Physical Review B : Condensed matter and materials physics, American Physical Society, 2019, 99 (17), ⟨10.1103/PhysRevB.99.174415⟩. ⟨hal-02185986⟩

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