Equation of state for group IV–IV semiconductors

Abstract

We present the ab initio pseudopotential formalism for generating the equation of state (EOS) for group IV–IV semiconductors from first-principles calculations. The expression for the EOS is derived within the pseudopotential framework. The computed isothermal compression curves for group IV–IV semiconductors down to high compressions V / V o = 0.55 , where V o is the volume V at pressure P = 0 , are compared with compression curves from other EOSs belonging to different classes and categories. The present EOS has also been tested for the prediction of end-point.