Ab Initio Calculation of Physical Properties of Sodium Chloride

摘要

We have calculated the structural, electronic, optical, dynamical, and thermodynamical properties of sodium chloride crystal using the density functional theory within the generalized gradient approximation. The calculated results for each physical property are presented and compared with available experimental data and previous theoretical data. There are controversial reports in the literature on the electronic band structure of sodium chloride. We especially present data and comments about this controversial subject.