FIRST PRINCIPLES SLAB RELAXATION STUDY OF THETiFe(001)SURFACE

G. Canto () and Pablo Ordejón
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G. Canto: Centro de Ciencias de la Materia Condensada, Universidad Nacional Autónoma de México, Apdo. Postal 2681, C. P. 22800, Ensenada, Baja California, México
Pablo Ordejón: Institut de Ciència de Materials de Barcelona — CSIC, Campus de la UAB, E-08193 Bellaterra, Spain

Surface Review and Letters (SRL), 2006, vol. 13, issue 04, 495-501

Abstract: We have performed Density Functional Theory calculations in the Generalized Gradients Approximation for the (001) surface of the intermetallic compoundTiFe. We have focused on the interplay between spin polarization and surface relaxations, and the influence of the chemical species at the surface. We found that the surface shows a magnetic ordering. The magnetic moment at the surface layer depends strongly on the surface termination, being much larger for the case ofFethanTitermination (3.11 and 0.29μB/atom, respectively). The magnetic moments show an alternating behavior with a slow decaying as we go inside the material. On the other hand, the modification of the atomic positions due to the surface relaxation results in a very small influence on the magnetic moment with respect to the ideal, nonrelaxed configuration.

Keywords: DFT; pseudopotential; surface magnetism; intermetallic compound; TiFe (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1142/S0218625X06008736

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