Abstract
AbstractFor Li and Na metals we investigated theoretically the pressure dependence of the atomic spin susceptibility χA, the probability density PF and the Knight shift Ks = (8π/3)χAPF by the spin polarized version of the scalar relativistic augmented plane wave method. The calculations were performed within the volume range V0 ≥ V ≥ 0.5 V0, where V0 is the volume at 1 bar. Recently it was found experimentally by Bertani et al. that a) the slopes of the curves Ks = Ks(V) have different signs for lithium and sodium metals and b) for high pressures Ks(V) goes through a minimum for Na metal. We found in the present investigation that this behavior can be understood in terms of a competition between the pressure dependence of χA and PF for these metals.
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