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

TL;DR

This study uses first-principles calculations to analyze the structural contractions and magnetic moments of Fe monolayers and bilayers on W(110), revealing enhanced surface magnetic moments and agreement with experimental data.

Contribution

It provides detailed first-principles insights into the structural and magnetic properties of Fe monolayers and bilayers on W(110), including interlayer contractions and magnetic moment enhancements.

Findings

Significant interlayer contractions (~10%) observed.

Enhanced magnetic moments on Fe surface layers.

Results align well with experimental data.

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 $\mu_B$, 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.