Nonlocal pseudopotential calculations of Knight shifts in liquid metals and alloys. I. Pure metals

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Abstract
Knight shifts have been calculated for liquid nontransition metals using a nonlocal pseudopotential method within the framework of the nearly-free electron model. The contact density of the conduction electrons at the nucleus is evaluated by explicitly orthogonalising their pseudowavefunction to the ionic core states, and is then combined with the best available value of the spin susceptibility to obtain the direct contact contribution to the shift. The results are compared with experiment for 18 metals. In general the agreement between theory and experiment is reasonably good and substantially better than that obtained using a local pseudopotential. It is therefore concluded that it is essential to use a nonlocal pseudopotential in calculations of this type.
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