Geometric and electronic structure of PdMn bimetallic systems on Pd(100)
2002 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 65, no 3, 035410- p.Article in journal (Refereed) Published
An experimental and theoretical study of PdMn bimetallic systems formed on Pd~100! is presented. It isshown that a flat Mn monolayer can be formed at 90 K. A comparison of calculated Mn 3d density-of-statesand experimental valence photoemission and x-ray-absorption results suggests that the monolayer is antiferromagnetic,in line with earlier predictions. A similar comparison for the Pd~100!-Mn-c(232) alloy formedafter annealing to 570 K suggests a two-layer-thick alloy consisting of Pd and Mn atoms arranged in acheckerboard pattern. Core level photoemission results are consistent with this conjecture in that three differenttypes of Pd atoms bonded to Mn atoms are found. Total energy calculations demonstrate, however, that aPd-capped Cu3Au structure is energetically more favorable, but the system is not able to reach this state at theused annealing temperature. Kinetic thresholds must be overcome by heating and this is shown by the experimentaltrend in which the Mn atoms are situated at the surface at lower temperatures. Relaxation effects werealso calculated and the surface layer of the PdMn-terminated c(232) alloy was found to be buckled with thePd atoms situated above the Mn atoms, in quantitative agreement with a previous low-energy electron diffractionstudy.
Place, publisher, year, edition, pages
2002. Vol. 65, no 3, 035410- p.
IdentifiersURN: urn:nbn:se:uu:diva-89503DOI: 10.1103/PhysRevB.65.035410OAI: oai:DiVA.org:uu-89503DiVA: diva2:161018