Eur. Phys. J. B 76, 373-378 (2010)
https://doi.org/10.1140/epjb/e2010-00237-8

Magnetic properties of X_0.5Mn_0.5/Cu(001) overlayers, X = Fe, Mn, and Ir: ab-initio calculations

¹ Department of Physics, University of Jordan, Amman, 11942, Jordan
² Institute for Theoretical Physics, Technical University Bergakademie Freiberg, Leipziger Str. 23, 09599 Freiberg, Germany

Corresponding author: ^a b.hamad@ju.edu.jo

Received: 12 January 2010
Revised: 29 May 2010
Published online: 3 August 2010

Abstract

We investigated by theoretical means the magnetic structure and the magnetocrystalline anisotropy of X_0.5Mn_0.5 bi-layer systems on Cu(001) surfaces and their corresponding ordered bulk alloys. The calculations were performed using density functional theory (DFT) as implemented in the Full-potential linearized augmented plane wave (FP-LAPW) method. The c (2×2) chemically ordered X_0.5Mn_0.5/Cu(001) structures exhibited different magnetic configurations, frustrated antiferromagnetic (AF) ones in case of the Fe_0.5Mn_0.5 overlayer, which is an indication of the appearance of noncollinear magnetism. Interestingly, in case of the Co_0.5Mn_0.5 system we found a ferromagnetic ordering and an AF ground state in the case of the Ir_0.5Mn_0.5 overlayer. The magnetocrystalline anisotropy energies (MAE) are found to be –0.08 (–2.5), 0.40 (0.68), and 6.90 (–0.82) meV/cell for X_0.5Mn_0.5 bulk (overlayer) systems. The out-of-plane easy axis in Fe_0.5Mn_0.5 and Ir_0.5Mn_0.5 overlayer systems may be promising for potential perpendicular recording applications.