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espanolEn este trabajo realizamos calculos de primeros principios para investigar las propiedades estructurales y electronicas de la multicapa 1x1 CrN/GaN. Los calculos se realizan en las fases zincblenda y wurtzita, debido a que este es el estado base del nitruro de cromo CrN y el nitruro de galio GaN, respectivamente. Sin embargo, se estudia la estabilidad de la multicapa en la fase NaCl, con el fin predecir posibles transiciones de fase. Encontramos que la fase mas favorable para multicapa, es la hexagonal tipo wurtzita, con posibilidad de pasar a la fase NaCl mediante la aplicacion de una presion externa. Nuestros calculos nos permiten predecir que la presion de transicion es  13,5 GPa. A partir de la densidad de estados encontramos que la multicapa posee un comportamiento metalico debido a la hibridacion de los orbitales Cr-d y N-p que atraviesan el nivel de Fermi. EnglishIn this work we perform first-principles calculations to investigate the structural and electronic properties of the 1x1 CrN/GaN multilayer. The calculations were executed in zincblende and wurtzite phase, since they are the ground states of chromium nitride CrN and gallium nitride GaN, respectively. However, we study the stability of the multilayer in the NaCl phase, in order to predict possible phase transitions. We found that the most favorable phase for the multilayer is the hexagonal wurtzite type, with possibility of passing to the NaCl phase by applying an external pressure. Our calculations indicate that the pressure of transition is  13,5 GPa. From the density of states, we found that the multilayer present a metallic behavior produced by the hybrid orbitals d-Cr and N-p that cross level Fermi.

Estudio por primeros principios de las propiedades estructurales y electrónicas de la multicapa CrN/GaN