2004/01/21 by H. Dobler, Dobler, H., D. Strauch +1
Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #FOS: Physical sciences #Heusler alloys: electronic and magnetic properties #Magnetic properties of thin films #Materials Science (cond-mat.mtrl-sci) #Other Condensed Matter (cond-mat.other) #cond-mat.mtrl-sci #cond-mat.other
paper · pdf · doi:10.48550/arxiv.cond-mat/0401388
10 pages, 10 figures, 1 table, to be submitted to Phys. Rev. B, RevTeX4
arxiv created 2004/01/21 · openalex publication_date 2004/01/21 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We investigate 1, 2, 3, and 4 monolayers of iron grown on the (001) surface of ZnSe using spin density functional theory, plane-wave expansion, and ultrasoft pseudopotentials. An ideal structure of the interface is plausible due to the very small lattice mismatch between both materials. However, we observe dramatic deviations from this idealized configuration. The most distinctive variations arise in the case of a single monolayer. Here a terminating Zn layer is buoying upwards. The thicker the Fe layer the weaker are the relaxations in the iron region. Nevertheless, in the case of the Se-terminated surface, the structure changes significantly inside the semiconductor near the interface. The profiles of the electronic density and the magnetization perpendicular to the surface are quite sensitive to the change from the ideal to the real structure.