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First principles calculation of structural and magnetic properties for Fe monolayers and bilayers on W(110) | | X. Qian
; W. Hübner
; | | Date: |
4 Oct 1999 | | Subject: | Materials Science; Mesoscopic Systems and Quantum Hall Effect | cond-mat.mtrl-sci cond-mat.mes-hall | | 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. | | Source: | arXiv, cond-mat/9910024 | | Services: | Forum | Review | PDF | Favorites | |
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