B. Lazarovits, L. Szunyogh, P. Weinberger:

"Magnetic anisotropy of finite Fe chains on Cu(100) and Cu(111) surfaces";

Bull. Am. Phys. Soc.,48(2003), 898.

We performed first principles calculations of the magnetic moments and the magnetic anisotropy energy of finite monoatomic chains of Fe deposited along the (110) axis on top of Cu surfaces, embedded into the subsequent three layers as well as in the bulk host system. The calculations are performed fully relativistically using the embedding technique within the Korringa-Kohn-Rostoker method. The magnetic anisotropy is calculated by means of the force theorem. In order to figure out the dependence of the magnetic properties on the local environment we investigated both the (100) and (111) surfaces. In the case of a single Fe adatom we found a strong correlation between the magnitude of the local magnetic moment and the number of Cu atoms adjacent to the Fe impurity. For all the quantities under consideration we obtained fast convergence when increasing the length of the chains. An off-plane easy axis and a remarkable in-plane anisotropy energy were observed for wires deposited on the top of the Cu(100) and Cu(111) surfaces. For the embedded chains the orientation of the easy axis shows oscillatory behavior with increasing distance from the surface. Similar to the orbital moments, the contributions of the individual atoms to the magnetic anisotropy energy strongly depend on the position, hence, on the local environment of a particular atom within a given chain.

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