BCC combined interpolation scheme for D-band transition metals
Potter, Mark Wilson
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The purpose of this study is to accurately generate energy-band structures for the body-centered cubic d-band transition metals. A computerized interpolation scheme was used to set up and diagonalize a 31 X 31 model Hamiltonian matrix at points along symmetry lines. The parameters, which reduce this matrix to such low order, were fit well to first-principles eigenvalues in a nonlinear least-squares routine. The energy bands for each metal were calculated on the basis of the parameters which minimized the relative fit error. It was found that the lower energy bands were fit rather well, while the upper bands suffered from spikes and bubbles. Overall, the performance of the model for the range of metals used was very good. A more desirable scheme of symmetrizing factors is needed for this plane-wave set, as well as a gauge of the physical significance of the values of the fit parameters, so that more accurate results to higher energies may be obtained.