TY - JOUR
T1 - Magnetism of Fe on W(001) and the effects of oxygen adsorption
AU - Wu, Ruqian
AU - Freeman, A. J.
N1 - Funding Information:
Work supporteda t NorthwesternU niversityb y the National Science Foundation (Grant No. DMR 91-17818a nd by a grant of computert ime at the PittsburghS upercomputingC enter through its Division of Advanced Scientific Computing). Work at Argonne National Laboratory was supported by the Department of Energy, BES-Materials Science( under ContractN o. W-31-109-ENG-38). One of us (AJF) thanksG ary Prinz for handlingt he editorial aspectso f this manuscript, includingt he anonymousr efereeing.
PY - 1993/10/2
Y1 - 1993/10/2
N2 - Structural, electronic and magnetic properties of monolayer and bilayer Fe on W(001), denoted by 1Fe/W(001), and 2Fe/W(001), and oxygen on 2Fe/W(001) have been calculated using the full potential linearized augmented plane wave method. The ferromagnetism of the Fe monolayer is found to be removed by the W(001) substrate (even as a metastable state) for the monolayer Fe/W(001) system; the AFM coupling becomes the ground state. Interestingly, an additional Fe overlayer can activate the ferromagnetism of the 'dead' Fe layer - which indicates the sensitivity of the magnetism to the overlayer thickness for Fe/W(001) especially around monolayer coverages. The bilayer Fe adopts a tetragonal (rather than bcc) structure on W(001), which keeps the interatomic distance between two Fe layers identical to that in bulk bcc Fe (4.69 a.u.). Oxygen adsorption induces a large change of the atomic structure and the Fe magnetic moment (an increase in the top layer and a reduction in the underlayer). Magnetic Fe overlayers induce a large magnetic moment of 0.19-0.22μB on the interfacial W atoms and a very large magnetic hyperfine interaction. The spin density at EF, m(r,EF), is negative in the surface-vacuum region for the bilayer Fe/W(001) system, but becomes positive on oxygen adsorption.
AB - Structural, electronic and magnetic properties of monolayer and bilayer Fe on W(001), denoted by 1Fe/W(001), and 2Fe/W(001), and oxygen on 2Fe/W(001) have been calculated using the full potential linearized augmented plane wave method. The ferromagnetism of the Fe monolayer is found to be removed by the W(001) substrate (even as a metastable state) for the monolayer Fe/W(001) system; the AFM coupling becomes the ground state. Interestingly, an additional Fe overlayer can activate the ferromagnetism of the 'dead' Fe layer - which indicates the sensitivity of the magnetism to the overlayer thickness for Fe/W(001) especially around monolayer coverages. The bilayer Fe adopts a tetragonal (rather than bcc) structure on W(001), which keeps the interatomic distance between two Fe layers identical to that in bulk bcc Fe (4.69 a.u.). Oxygen adsorption induces a large change of the atomic structure and the Fe magnetic moment (an increase in the top layer and a reduction in the underlayer). Magnetic Fe overlayers induce a large magnetic moment of 0.19-0.22μB on the interfacial W atoms and a very large magnetic hyperfine interaction. The spin density at EF, m(r,EF), is negative in the surface-vacuum region for the bilayer Fe/W(001) system, but becomes positive on oxygen adsorption.
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U2 - 10.1016/0304-8853(93)90049-8
DO - 10.1016/0304-8853(93)90049-8
M3 - Article
AN - SCOPUS:0027906534
VL - 127
SP - 327
EP - 345
JO - Journal of Magnetism and Magnetic Materials
JF - Journal of Magnetism and Magnetic Materials
SN - 0304-8853
IS - 3
ER -