Abstract

ESPITIA-RICO, Miguel José; DIAZ-FORERO, John Hernán  and  CASTILLO-MENDEZ, Luis Eduardo. First-principles calculations of the pressure dependence on the structural and electronic properties of GaN/CrN superlattice. Rev.fac.ing.univ. Antioquia [online]. 2015, n.76, pp.143-147. ISSN 0120-6230.  https://doi.org/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_T1 = 13.5 GPa. Additionally, in the most favorable phase, it was observed that the magnetic moment changes from 0 to 2.1 µ_β for a transition pressure P_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_T2, the superlattice exhibits a metallic behavior. The evidence indicates that the superlattice may be used in spintronics.

Keywords : Electronic properties; pressure effects; superlattice.

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