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First-principles theory of ultrathin magnetic films

Content Provider	Scilit
Author	Asada, T. Bihlmayer, Gustav Handschuh, S. Heinze, S. Kurz, Ph Blügel, Stefan
Copyright Year	1999
Description	Journal: Journal of Physics: Condensed Matter We report on a set of systematic first-principles electronic structure investigations of the magnetic spin moments, the magnetic spin configurations, and the magnetic coupling of ultrathin magnetic films on (001)- and (111)-oriented noble-metal substrates and on the Fe(001) substrate. Magnetism is found for 3d-, 4d-, and 5d-transition-metal monolayers on noble-metal substrates. For V, Cr, and Mn on (001) substrates a c(2 × 2) antiferromagnetic superstructure has the lowest energy, and Fe, Co, Ni are ferromagnetic. On (111) substrates, for Cr the energy minimum is found for a 120° non-collinear magnetic configuration in a (× )R30° unit cell, and for Mn a row-wise antiferromagnetic structure is found. On Fe(001), V and Cr monolayers prefer the layered antiferromagnetic coupling, and Fe, Co, and Ni monolayers favour the ferromagnetic coupling to Fe(001). The magnetic structure of Mn on Fe(001) is a difficult case: at least two competing magnetic states are found within an energy of 7 meV. The Cr/Fe(001) system is discussed in more detail as the surface-alloy formation is investigated, and this system is used as a test case to compare theoretical and experimental scanning tunnelling spectroscopy (STS) results. The possibility of resolving magnetic structures by STS is explored. The results are based on the local spin-density approximation and the generalized gradient approximation to the density functional theory. The calculations are carried out with the full-potential linearized augmented-plane-wave method in film geometry.
Related Links	http://iopscience.iop.org/article/10.1088/0953-8984/11/48/302/pdf
Ending Page	9363
Page Count	17
Starting Page	9347
ISSN	09538984
e-ISSN	1361648X
DOI	10.1088/0953-8984/11/48/302
Journal	Journal of Physics: Condensed Matter
Issue Number	48
Volume Number	11
Language	English
Publisher	IOP Publishing
Publisher Date	1999-11-17
Access Restriction	Open
Subject Keyword	Journal: Journal of Physics: Condensed Matter Condensed Matter Physics Ultrathin Magnetic Films Antiferromagnetic Density Functional Theory
Content Type	Text
Resource Type	Article
Subject	Condensed Matter Physics Materials Science

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