TY - JOUR
T1 - Structural, electronic and magnetic properties of Co/Pd(111) and Co/Pt(111)
AU - Wu, Ruquian
AU - Li, Chun
AU - Freeman, A. J.
N1 - Funding Information:
Work at Northwestern University was supported by the National Science Foundation [(Grant No. DMR88-16126) and by a grant of computert ime at the PittsburghS upercomputing Centert hroughi ts Division of AdvancedS cientific computing].W ork at Argonne National Labora- tory was was supported by the Department of Energy. One of us (A.J.F.) thanks L.J. Vamerin for handling the editorial aspects of this manuscript( including the anonymousr efereeing).
PY - 1991/9
Y1 - 1991/9
N2 - The structural, electronic and magnetic (including magnetic anisotropy) properties of the Co/Pd(111) and Co/Pt(111) systems were investigated using the local density total energy full potential linearized augmented plane wave (FLAPW) method. Structurally, the pseudomorphic Co overlayer occupies the fcc sites on the substrates, with a 5-6% contraction of nearest Co-Pd and Co-Pt distances. As results of a second variation magnetic anisotropy calculation, Co/Pt(111) shows strong perpendicular spin orientation (with an anisotropy energy ≈4.5×10-4 eV/adatom). Strong covalent overlayer/ substrate bonding results in large adsorption energies of 2.2-2.5 eV/adatom. Unlike other magnetic/nonmagnetic adsorption systems, Co atoms retain (or even enhance) their local magnetic moment as in the free-standing Co monolayer. The Co overlayer induces a long-range (beyond 3 atomic layers) spin polarization in Pd(111), but a relatively shorter-range disturbance in Pt(111).
AB - The structural, electronic and magnetic (including magnetic anisotropy) properties of the Co/Pd(111) and Co/Pt(111) systems were investigated using the local density total energy full potential linearized augmented plane wave (FLAPW) method. Structurally, the pseudomorphic Co overlayer occupies the fcc sites on the substrates, with a 5-6% contraction of nearest Co-Pd and Co-Pt distances. As results of a second variation magnetic anisotropy calculation, Co/Pt(111) shows strong perpendicular spin orientation (with an anisotropy energy ≈4.5×10-4 eV/adatom). Strong covalent overlayer/ substrate bonding results in large adsorption energies of 2.2-2.5 eV/adatom. Unlike other magnetic/nonmagnetic adsorption systems, Co atoms retain (or even enhance) their local magnetic moment as in the free-standing Co monolayer. The Co overlayer induces a long-range (beyond 3 atomic layers) spin polarization in Pd(111), but a relatively shorter-range disturbance in Pt(111).
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U2 - 10.1016/0304-8853(91)90048-F
DO - 10.1016/0304-8853(91)90048-F
M3 - Article
AN - SCOPUS:0026225255
VL - 99
SP - 71
EP - 80
JO - Journal of Magnetism and Magnetic Materials
JF - Journal of Magnetism and Magnetic Materials
SN - 0304-8853
IS - 1-3
ER -