Estabilidad Relativa del Compuesto CrN Relative Stability of Compound CrN

We have studied the structural properties and electronics of the CrN compound by means first principles calculations, using the Linearized Augmented Plane Wave method in the Full-Potential version (FP-LAPW), as is implemented in the Wien2k package. The calculations are based on the Density Functional Theory (DFT) and we have used the Generalized Gradient Approximation (GGA) for the exchange-correlation potental. We have studied the compound in the CsCl, NaCl, ZincBlenda and wurzita structural phases, in order to predicting the stable structure in the ground state and the phase that can adopt under pressure. We describe the structural phase transition process under pressure and we have calculated the corresponding transition pressure. We determine the electronic structure in the equilibrium volume of each phase analyzed.