Ab initio investigations of magnetic properties of FeCo monolayer alloy films on Rh(001)

作者：Blizak S^*; Bihlmayer G; Bluegul S

来源：Physical Review B, 2012, 86(9): 094436.

DOI：10.1103/PhysRevB.86.094436

The objective of this work is to employ spin-polarized density functional theory (sDFT) calculations for the exploration of ultrathin magnetic films with large magnetic moments and a strong perpendicular anisotropy. Monolayer films of Fe1-xCox (with x = 0, 0.25, 0.5, 0.75, and 1) on Rh(001) were addressed to study their magnetic properties using the all-electron full-potential linearized augmented plane wave (FLAPW) method in film geometry. We studied the magnetic order of these films including structural relaxations of the topmost layers. Fe1-xCox monolayer films were found to be ferromagnetic (FM) in a broad range of Co content x with a maximum magnetic moment of 2.8 mu(B) and of an out-of-plane magneto-crystalline anisotropy of 0.25 meV per magnetic atom at x = 0.5. The sDFT results were mapped onto a classical Heisenberg model, demonstrating FM Fe-Co and Co-Co couplings, while the Fe-Fe interaction is antiferromagnetic on Rh(001). The ordering temperature of the FeCo film was estimated to be well above room temperature (482 K).

• 出版日期2012-9-28