First principles calculation of structural and magnetic properties for Fe monolayers and bilayers on W(110)

X. Qian; W. Hübner

doi:10.1103/PhysRevB.60.16192

paper

First principles calculation of structural and magnetic properties for Fe monolayers and bilayers on W(110)

arXiv:cond-mat/9910024 · doi:10.1103/PhysRevB.60.16192

Abstract

Structure optimizations were performed for 1 and 2 monolayers (ML) of Fe on a 5 ML W(110) substrate employing the all-electron full-potential linearized augmented plane-wave (FP-LAPW) method. The magnetic moments were also obtained for the converged and optimized structures. We find significant contractions ( $\sim$ 10 %) for both the Fe-W and the neighboring Fe-Fe interlayer spacings compared to the corresponding bulk W-W and Fe-Fe interlayer spacings. Compared to the Fe bcc bulk moment of 2.2 $μ_{B}$ , the magnetic moment for the surface layer of Fe is enhanced (i) by 15% to 2.54 $μ_{B}$ for 1 ML Fe/5 ML W(110), and (ii) by 29% to 2.84 $μ_{B}$ for 2 ML Fe/5 ML W(110). The inner Fe layer for 2 ML Fe/5 ML W(110) has a bulk-like moment of 2.3 $μ_{B}$ . These results agree well with previous experimental data.

First principles calculation of structural and magnetic properties for Fe monolayers and bilayers on W(110)

Abstract

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