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• W2118340385 abstract "We propose here a general methodology to derive tight-binding potentials accounting for spd hybridization in transition metals, dealing simultaneously with electronic structure and energy properties. This methodology is illustrated for zirconium which is largely used for technological applications, in particular in the nuclear industry, and whose modelling is known to be complex and challenging. Such potentials are very promising. Their fits have a clear physical meaning with a limited amount of parameters and their complexity can be adjusted as a function of the problem under consideration." @default.
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• W2118340385 date "2015-08-03" @default.
• W2118340385 modified "2023-10-16" @default.
• W2118340385 title "How to derive tight-binding<i>spd</i>potentials? Application to zirconium" @default.
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• W2118340385 doi "https://doi.org/10.1088/0953-8984/27/33/336301" @default.
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