Structural properties of NaCl and KCl under pressure

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Abstract
The pseudopotential method within the local-density approximation is used to investigate the static and structural properties of NaCl and KCl. Calculated values for the lattice constants and bulk moduli are in good agreement with experiment. The pressure phase transformation to the CsCl structure is studied, and the role of the C44 shear instability as a possible transformation path is investigated and dismissed. The tetragonal distortion of the CsCl phase, which has been found in other alkali halides at high pressures, appears not to exist in KCl. Finally the authors have calculated the electronic energy levels at symmetry points in the Brillouin zone as a function of volume.

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