Effect of hydrogenation on the magnetic state in cubic Pd3Mn
1999 (English)In: Physical Review B Condensed Matter, ISSN 0163-1829, E-ISSN 1095-3795, Vol. 60, no 9, 6765-6769 p.Article in journal (Refereed) Published
The effect of hydrogenation on the magnetic and electronic state of cubic Pd3Mn has been calculated using a full-potential linear augmented plane-wave method in the local spin-density approximation. A complex magnetic structure is found in very good agreement with experiment. For the nonhydrogenated system we observe a noncommensurate spin spiral although we cannot identify the ground state of the spin structure as the total energy of the trigonal spin structure is almost degenerate with the total energy of the tetragonal spin structure. When hydrogenated the direction of the spiral is aligned along the (001) axis. The spin structures agree with experiment and are connected to features on the calculated Fermi surfaces.
Place, publisher, year, edition, pages
1999. Vol. 60, no 9, 6765-6769 p.
IdentifiersURN: urn:nbn:se:uu:diva-89500DOI: 10.1103/PhysRevB.60.6765OAI: oai:DiVA.org:uu-89500DiVA: diva2:161015