Abstract
Abstract This paper reports a first principles nonlocal pseudopotential calculation for the lattice dynamical properties of rubidium metal. In these calculations, an orthogonalized plane wave (OPW) has been used for the first time to represent the conduction state in the Lindgren approximation of conduction-core exchange. A comparison is made of phonon spectra and elastic shear constants using both plane wave (PW) and OPW conduction states. It is found that the OPW results are in excellent agreement with experiment and consistently better than the PW results for both phonon spectra and elastic constant. Similar results are found for other simple alkali metals.
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