Electronic structure of non-magnetic impurities in dilute alloys of Al |
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Authors: | P Singh S Prakash |
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Institution: | (1) Department of Physics, Panjab University, 160 014 Chandigarh, India |
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Abstract: | The electronic structure of substitutional non-magnetic impurities Cu, Ag, Cd, Mg, Zn, Ga, In, Ge, Si and Sn in Al is studied
using density functional theory. A simple physical model is proposed to calculate the effective charges on impurities in trivalent
metal Al. A linear relation is found between the effective charges on impurities and impurity vacancy capture radii. The spherical
solid model (SSM) is used to account for discrete nature of the host. The impurity-induced change in charge density, scattering
phase shifts, host-impurity potential, residual resistivity and impurity self-energy are calculated. Higher order scattering
phase shifts are found significant and the host-impurity potential is found proportional to effective charge on impurity in
its vicinity. The self-consistently calculated potential is used to calculate the electric field gradients (EFGs) at the first
and second nearest neighbours (1NNs, 2NNs) of impurity. The calculated values are in agreement with the experimental results. |
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Keywords: | EFG defects resistivity |
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