Uniaxial and planar magnetic anisotropy of thin transition-metal films

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Abstract
We present a novel approach to the calculation of magnetic anisotropies in crystals and in thin films. Our technique is based on self-consistent real-space recursion calculations on a tight-binding linear-muffin-tin-orbital (TB LMTO)-Hubbard Hamiltonian including spin-orbit coupling and allowing for arbitrary orientations of the local spin-quantization axes. It allows scanning of the magnetic energy continuously as a function of the orientation of the magnetic moment, and thus avoids the computational problems that plague other techniques. Applications are presented for bulk body-centred-cubic iron and for face-centred-cubic Fe monolayers on Cu(100) and Cu(111) substrates. We predict a perpendicular direction of the magnetic moment for Fe/Cu(100) and in-plane orientation of the spins for Fe/Cu(111), with anisotropy energies of the order of 1 to 2 meV atom-1. The technique is accurate enough for studying the weak in-plane anisotropies in Fe/Cu(111) that are of the order of 1 mu eV atom-1.