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Geometric and electronic structure of PdMn bimetallic systems on Pd(100)

Sandell, Anders LU ; Andersson, PH; Holstrom, E; Jaworowski, AJ and Nordstrom, L (2002) In Physical Review B (Condensed Matter and Materials Physics) 65(3).
Abstract
An experimental and theoretical study of PdMn bimetallic systems formed on Pd(100) is presented. It is shown that a flat Mn monolayer can be formed at 90 K. A comparison of calculated Mn 3d density-of-states and 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(2 X 2) alloy formed after annealing to 570 K suggests a two-layer-thick alloy consisting of Pd and Mn atoms arranged in a checkerboard pattern. Core level photoemission results are consistent with this conjecture in that three different types of Pd atoms bonded to Mn atoms are found. Total energy calculations demonstrate, however, that a... (More)
An experimental and theoretical study of PdMn bimetallic systems formed on Pd(100) is presented. It is shown that a flat Mn monolayer can be formed at 90 K. A comparison of calculated Mn 3d density-of-states and 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(2 X 2) alloy formed after annealing to 570 K suggests a two-layer-thick alloy consisting of Pd and Mn atoms arranged in a checkerboard pattern. Core level photoemission results are consistent with this conjecture in that three different types of Pd atoms bonded to Mn atoms are found. Total energy calculations demonstrate, however, that a Pd-capped Cu3Au structure is energetically more favorable, but the system is not able to reach this state at the used annealing temperature. Kinetic thresholds must be overcome by heating and this is shown by the experimental trend in which the Mn atoms are situated at the surface at lower temperatures. Relaxation effects were also calculated and the surface layer of the PdMn-terminated c(2 X 2) alloy was found to be buckled with the Pd atoms situated above the Mn atoms, in quantitative agreement with a previous low-energy electron diffraction study. (Less)
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author
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Physical Review B (Condensed Matter and Materials Physics)
volume
65
issue
3
publisher
American Physical Society
external identifiers
  • wos:000173448900097
  • scopus:0037080978
ISSN
1098-0121
DOI
10.1103/PhysRevB.65.035410
language
English
LU publication?
yes
id
715993fd-17a0-45d9-a981-c827fe04ca47 (old id 910199)
date added to LUP
2008-01-21 08:19:28
date last changed
2017-01-01 06:46:24
@article{715993fd-17a0-45d9-a981-c827fe04ca47,
  abstract     = {An experimental and theoretical study of PdMn bimetallic systems formed on Pd(100) is presented. It is shown that a flat Mn monolayer can be formed at 90 K. A comparison of calculated Mn 3d density-of-states and 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(2 X 2) alloy formed after annealing to 570 K suggests a two-layer-thick alloy consisting of Pd and Mn atoms arranged in a checkerboard pattern. Core level photoemission results are consistent with this conjecture in that three different types of Pd atoms bonded to Mn atoms are found. Total energy calculations demonstrate, however, that a Pd-capped Cu3Au structure is energetically more favorable, but the system is not able to reach this state at the used annealing temperature. Kinetic thresholds must be overcome by heating and this is shown by the experimental trend in which the Mn atoms are situated at the surface at lower temperatures. Relaxation effects were also calculated and the surface layer of the PdMn-terminated c(2 X 2) alloy was found to be buckled with the Pd atoms situated above the Mn atoms, in quantitative agreement with a previous low-energy electron diffraction study.},
  author       = {Sandell, Anders and Andersson, PH and Holstrom, E and Jaworowski, AJ and Nordstrom, L},
  issn         = {1098-0121},
  language     = {eng},
  number       = {3},
  publisher    = {American Physical Society},
  series       = {Physical Review B (Condensed Matter and Materials Physics)},
  title        = {Geometric and electronic structure of PdMn bimetallic systems on Pd(100)},
  url          = {http://dx.doi.org/10.1103/PhysRevB.65.035410},
  volume       = {65},
  year         = {2002},
}