Structural and magnetic properties of FeHx (x=0.25; 0.50; 0.75)
2006 (English)In: AIP Conf. Proc., 2006, 161-167 p.Conference paper (Refereed)
The structural and magnetic properties of the FeHx (x=0.25; 0.50; 0.75) compounds have been studied using the projector augmented wave (PAW) method within the generalized gradient approximation (GGA). We compare the hcp, dhcp and fcc structures and find that for the considered concentrations of hydrogen the hcp structure is most stable in a wide pressure range. The magnetic behavior of iron is crucially influenced by hydrogen. In particular, the local moment on a Fe atom depends on the number of hydrogen atoms in the atom surroundings. Iron atoms, which are crystallographically equivalent in their original structures (hcp, fcc) but have different number of hydrogen neighbors, are shown to have different local magnetic moments. This finding suggests that the experimental observations of two magnetic moments in iron hydride can be explained by nonstoichiometry of the hydride and might not be a direct evidence for the presence of the dhcp phase.
Place, publisher, year, edition, pages
2006. 161-167 p.
, AIP Conference Proceedings, ISSN 0094-243X ; 837
Electronic structure, FeH, High pressure, Magnetism
IdentifiersURN: urn:nbn:se:kth:diva-156004DOI: 10.1063/1.2213072ISI: 000238327100019ScopusID: 2-s2.0-33845590309ISBN: 0735403295ISBN: 9780735403291OAI: oai:DiVA.org:kth-156004DiVA: diva2:763878
HYDROGEN IN MATTER: A Collection from the Papers Presented at the 2nd International Symposium on Hydrogen in Matter,ISOHIM, 13 June 2005 through 17 June 2005, Uppsala, Sweden
QC 201411172014-11-172014-11-172014-11-17Bibliographically approved