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Structural and magnetic properties of FeHx (x=0.25; 0.50; 0.75)
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
2006 (engelsk)Inngår i: AIP Conf. Proc., 2006, s. 161-167Konferansepaper, Publicerat paper (Fagfellevurdert)
Abstract [en]

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.

sted, utgiver, år, opplag, sider
2006. s. 161-167
Serie
AIP Conference Proceedings, ISSN 0094-243X ; 837
Emneord [en]
Electronic structure, FeH, High pressure, Magnetism
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-156004DOI: 10.1063/1.2213072ISI: 000238327100019Scopus ID: 2-s2.0-33845590309ISBN: 0735403295 (tryckt)ISBN: 9780735403291 (tryckt)OAI: oai:DiVA.org:kth-156004DiVA, id: diva2:763878
Konferanse
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
Merknad

QC 20141117

Tilgjengelig fra: 2014-11-17 Laget: 2014-11-17 Sist oppdatert: 2014-11-17bibliografisk kontrollert

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