Magnetoelastic effects in doped Fe2P

We use combined high resolution neutron diffraction (HRPD) with density functional theory (DFT) to investigate the exchange striction at the Curie temperature (T-C) 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 hea...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2013-07, Vol.88 (2), p.024417
Main Authors: Gercsi, Z., Delczeg-Czirjak, E. K., Vitos, Levente, Wills, A. S., Daoud-Aladine, A., Sandeman, K. G.
Format: Article
Language:English
Subjects:
Magnetism
Metamagnetic Transition
Mossbauer
Single-Crystal
Online Access:Get full text
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Summary:We use combined high resolution neutron diffraction (HRPD) with density functional theory (DFT) to investigate the exchange striction at the Curie temperature (T-C) 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 T-C with a simultaneous increase of the c axis that results in a small overall volume change of similar to 0.01%. At the magnetic transition the Fe-I-Fe-I distance drops significantly and becomes shorter than Fe-I-Fe-II. The shortest metal-metalloid (Fe-I-P-I) distance also decreases sharply. Our DFT model reveals the importance of the latter as this structural change causes a redistribution of the Fe I 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 Fe-I site, brought about by strong magnetoelasticity and changes in the electronic band structure.
ISSN:1550-235X
1098-0121
DOI:10.1103/PhysRevB.88.024417