CEA, IRAMIS, SPCSI, F-91191 Gif sur Yvette, France.
J Phys Condens Matter. 2012 Oct 10;24(40):406004. doi: 10.1088/0953-8984/24/40/406004. Epub 2012 Sep 18.
An efficient tight-binding model including magnetism and spin-orbit interactions is extended to metallic alloys. The tight-binding parameters are determined from a fit to bulk ab initio calculations of each metal and rules are given to obtain the heteroatomic parameters. The spin and orbital magnetic moments as well as the magneto-crystalline anisotropy are derived. We apply this method to bulk FePt L1(0) and the results are compared with success to ab initio results where available. Finally this model is applied to a set of FePt L1(0) clusters and physical trends are derived.
一种高效的包含磁性和自旋轨道相互作用的紧束缚模型被扩展到金属合金中。紧束缚参数是通过对每种金属的体相第一性原理计算进行拟合来确定的，并给出了获得杂原子参数的规则。推导了自旋和轨道磁矩以及磁晶各向异性。我们将这种方法应用于体相 FePt L1(0)，并在可用的情况下与第一性原理结果进行了成功的比较。最后，该模型被应用于一组 FePt L1(0)团簇，并得出了物理趋势。
