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

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

1999-10-04

arxiv.org/abs/cond-mat/9910024v1

Physics

Condensed Matter

Materials Science

Scientific paper

10.1103/PhysRevB.60.16192

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 $\mu_B$, the magnetic moment for the surface layer of Fe is enhanced (i) by 15% to 2.54 $\mu_B$ for 1 ML Fe/5 ML W(110), and (ii) by 29% to 2.84 $\mu_B$ 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 $\mu_B$. These results agree well with previous experimental data.

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