Calculation of the electronic structure of amorphous Fe and Fe-B alloys: a simple self-consistent scheme

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Abstract
A simple recursion-method-based scheme within a tight-binding Hamiltonian formulation is presented. While the off-diagonal matrix elements are treated according to the Harrison parametrisation, he diagonal ones are improved so as to be consistent with the respective partial band occupations. Thus the relative positions of bands as well as the charge transfer can be easily determined. Moreover, orbital functions of the extended basis set can be conveniently incorporated. The authors choice of selected random initial vector sets enables them to calculate the partial densities of states in a very fast way, keeping the occupation dispersions within 0.02 eV for each band. The procedure is applied to the calculation of the electronic structure of amorphous Fe and Fe100-xBx (x=14-25) alloy. The effect of 4p orbital inclusion on the d band density-of-states curves is examined. Comparison with an experiment as well as with other existing calculations is discussed.