Abstract
Abstract We present results of LSDA electronic structure calculations for the initial growth stage of epitaxial Cr overlayers on a ferromagnetic Fe(001) substrate in the presence of interdiffusion at the Cr/Fe interface. The interfacial interdiffusion is simulated by a two-dimensional substitutionally disordered alloy and the corresponding self-consistent electronic structure is obtained within the tight-binding linear muffin-tin orbital (TB-LMTO) method and the coherent-potential approximation (CPA). We analyse the total energies of different solutions of the LSDA-CPA problem and discuss several topics relevant to the Cr/Fc system, e.g. segregation tendencies for ultra-thin Cr films and a magnetic π phase shift for thicker Cr films. A comparison of the ab initio results to a semi-empirical tight-binding theory and experiment is presented as well.
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