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 (∼ 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 μB, the magnetic moment for the surface layer of Fe is enhanced (i) by 15% to 2.54 μB for 1 ML Fe/5 ML W(110), and (ii) by 29% to 2.84 μB 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 μB. These results agree well with previous experimental data.
@article{arxiv.cond-mat/9910024,
title = {First principles calculation of structural and magnetic properties for Fe monolayers and bilayers on W(110)},
author = {X. Qian and W. Hübner},
journal= {arXiv preprint arXiv:cond-mat/9910024},
year = {2009}
}