Cluster Method Multiple Scattering Calculations of Electronic Density of States of Amorphous and Liquid Metallic Alloys
The multiple scattering cluster method approach has been used to compute the density of states of several amorphous and liquid metallic alloys. Local one electron potentials are constructed from the electron gas theory of exchange and correlation (Sxc). The use of MS to solve the Schrodinger equation with Sxc to construct the potentials from the charge density and self consistency criteria for the occupation of the levels, classified according to the atomic notation s, p, d, and f, allows the study of the relative position of the free electron, d and f bands in normal, transition and rare earth metals systems.
The results are illustrated with examples from Au, Ni-Rh, Ce-Sn, Ce-Ge, Co where some new approaches to study convergency and include charge transfer are discussed. A new result: the transformation of free electron character into d-electron character on alloying can be clearly seen. We also relate the results with our previous calculations for liquid metallic and amorphous alloys.
KeywordsFermi Level Multiple Scattering Rare Earth Metal Normal Metal Majority Spin
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