Ab initio calculation of the structural and electronic properties of carbon and boron nitride using ultrasoft pseudopotentials

We present ab initio calculations of the structural, cohesive, and electronic properties of various polymorphic forms of carbon and boron nitride. Our calculations are based on ultrasoft pseudopotentials and a variational approach to the solution of the Kohn-Sham equations. Optimization of the atomic geometries is performed using total energy calculations and by minimizing the energy via a quasi-Newton quench using the Hellmann-Feynman forces. Special attention is devoted to the convergence of the results with respect to the plane-wave basis. The entire set of structural energy differences calculated in our work is in good agreement with the most accurate results obtained using a variety of different techniques—our results represent a consistent set of data based all on the same potential. We show that the use of ultrasoft potentials allows one to achieve accurate results with low cutoff energies (and hence small basis sets).