Crystal and electronic structure of metallic lithium at low temperatures

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Abstract
With the use of traditional Hartree-Fock small-atomic-cluster techniques to simulate perfect infinite Li crystals, ab initio total-energy calculations have been performed for several competing Li crystal structures. Despite the inherent limitations and approximations of the method, the results of the calculations are in accord with Overhauser’s prediction about a low-temperature complex 9R phase. Furthermore, using clusters of varying size and complexity, several key physical quantities of the 9R, bcc, fcc, and hcp phases have been calculated with good accuracy for the experimentally known quantities. The predictions for the yet unmeasured quantities suggest simple alternative experimental tests of the calculation.