First-principles calculations of transport and magnetic properties of rare-earth materials

J. K. Glasbrenner; J. M. An; J. Kudrnovský; V. Drchal; S. Khmelevskyi; I. Turek; K. D. Belashchenko

doi:10.1117/12.930936

9 October 2012 First-principles calculations of transport and magnetic properties of rare-earth materials

J. K. Glasbrenner, J. M. An, J. Kudrnovský, V. Drchal, S. Khmelevskyi, I. Turek, K. D. Belashchenko

Proceedings Volume 8461, Spintronics V; 84610F (2012) https://doi.org/10.1117/12.930936
Event: SPIE NanoScience + Engineering, 2012, San Diego, California, United States

Abstract

We describe the applications of first-principles calculations to the analysis of transport and magnetic properties of rare-earth materials. The first application is a detailed calculation of the spin-disorder resistivity of heavy rare-earth metals in the Gd-Tm series. The crystallographic anisotropy of the spin-disorder resistivity agrees well with experiment, but its magnitude is significantly underestimated. Possible origins of this discrepancy are discussed. In the second part we analyze the exchange interaction in Gd-doped EuO using a magnetostructural cluster expansion based on the ab initio total energies. The calculated Curie temperature has a broad maximum extending over 10-20% Gd concentration and reaching approximately 150 K.

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J. K. Glasbrenner, J. M. An, J. Kudrnovský, V. Drchal, S. Khmelevskyi, I. Turek, and K. D. Belashchenko "First-principles calculations of transport and magnetic properties of rare-earth materials", Proc. SPIE 8461, Spintronics V, 84610F (9 October 2012); https://doi.org/10.1117/12.930936

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