First-principles calculations of the pressure dependence on the structural and electronic properties of GaN/CrN superlattice/Cálculos por primeros principios de la dependencia con la presión de las propiedades estructurales y electrónicas de la superred GaN/CrN

• Published in: Revista Facultad de Ingeniería 2015-09, p.143
• Main Authors: Espitia-Rico, Miguel Jose, Diaz-Forero, John Hernan, Castillo-Mendez, Luis Eduardo
• Format: Article
• Language: Spanish
• ISSN: 0120-6230
• DOI: 10.17533/udea.redin.n76a17

This work provides first-principle calculations to investigate how pressure affects the electronic and magnetic properties of 1x1-GaN/CrN superlattice. A method based on Full-Potential Linearized Augmented Plane Waves (FP-LAPW) is used exactly as implemented in code Wien2k. It was found that the most favorable phase for 1x1-GaN/CrN superlattice is the hexagonal wurtzite type, and also that, due to pressure, the superlattice can reach the NaCl phase, with a transition pressure [P.sub.T1] = 13.5 GPa. Additionally, in the most favorable phase, it was observed that the magnetic moment changes from 0 to 2.1 [μ.sub.β] for a transition pressure [P.sub.T2] = 25.50 GPa. From the calculations of the density states, it can be stated that the superlattice exhibits a half-metallic behavior at equilibrium pressure. Moreover, at high pressures P > [P.sub.T2], the superlattice exhibits a metallic behavior. The evidence indicates that the superlattice may be used in spintronics. KEYWORDS Electronic properties, pressure effects, superlattice En este trabajo se ejecutaron calculos por primeros principios para investigar como la presion afecta las propiedades estructurales y electronicas de la superred GaN/CrN. Se uso el metodo Ondas Planas Aumentadas y Linealizadas Potencial Completo (FP-LAPW), tal como esta implementado en codigo Wien2k. Se encontro que la mas favorable para la superred GaN/MnN es la hexagonal tipo wurtzita y que, debido a la presion, la superred puede pasar a la fase NaCl, siendo la presion de transicion [P.sub.T1] = 13.5 GPa. Adicionalmente, en la fase mas favorable se hallo que el momento magnetico de la superred cambia, pasando de 0 a 2.1 [μ.sub.β] a la presion de transicion [P.sub.T2] = 26.50 GPa. Los calculos de la densidad de estados demuestran que la superred posee un comportamiento semi-metalico a la presion de equilibrio y que, a presiones P > [P.sub.T2] la superred posee un comportamiento metalico. Propiedades electronicas, efectos de la presion, superred