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Properties of the Magnetic Hydride YFe2H4 from First Principles Calculations

Published online by Cambridge University Press:  26 February 2011

D.J. Singh  and
M. Gupta
D.J. Singh
Affiliation:
Center for Computational Materials Science, Naval Research Laboratory, Washington, DC 20375, U.S.A.
M. Gupta
Affiliation:
Institut des Sciences de Materiaux, Universite Paris-Sud, 91405, Orsay, France
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Abstract

YFe2H4 is a ferromagnetic metal with magnetization higher than the Laves phase parent compound, YFe2. Here, the electronic and magnetic properties of YFe2H4 are studied using density functional calculations, in order to elucidate the reasons for this. The electronic structure of YFe2H4 differs from that of YFe2 both because of the lattice expansion upon hydriding and because of chemical interactions involving H. However, the main reason for the increased magnetization is found to be the lattice expansion.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 801: Symposium BB – Materials and Technologies for a Hydrogen Economy , 2003 , BB2.5
Copyright
Copyright © Materials Research Society 2004

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