Magnetoelastic effects in doped Fe2P

Gercsi, Z. and Delczeg-Czirjak, E. K. and Vitos, Levente and Wills, A. S. and Daoud-Aladine, A. and Sandeman, K. G. (2013) Magnetoelastic effects in doped Fe2P. PHYSICAL REVIEW B, 88 (2). ISSN 2469-9950

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Abstract

We use combine high resolution neutron diffraction (HRPD) with density functional theory (DFT) to investigate the exchange striction at the Curie temperature (TC ) of Fe2P and to examine the effect of boron and carbon doping on the P site. We find a significant contraction of the basal plane on heating through TC with a simultaneous increase of the c-axis that results in a small overall volume change of ∼ 0.01%. At the magnetic transition the FeI -FeI distance drops significantly and becomes shorter than FeI -FeII . The shortest metal-metalloid (FeI -PI ) distance also decreases sharply. Our DFT model reveals the importance of the latter as this structural change causes a redistribution of the FeI moment along the c-axis (Fe-P chain). We are able to understand the site preference of the dopants, the effect of which can be linked to the increased moment on the FeI -site, brought about by strong magneto-elasticity and changes in the electronic band structure.

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