P-V relation for cuprous halides: Pseudopotential approach

Cuprous halides are found to show significantly different behaviour from that of alkali halides. This difference is mainly due to the presence of outermost d-electrons present in Cu+ ion. In the present paper, the ab initio pseudopotential formalism incorporating the effect of d-electrons is used to generate the equation of state (EOS) for group I-VII binary compounds from first-principles calculations. The expression for the EOS is derived for the first time within the pseudopotential framework. The computed isothermal compression curves for cuprous halides are compared with compression curves from other EOSs belonging to different classes and categories and have also been tested for the prediction of end point.