First-principles calculations of the pressure dependence on the structural and electronic properties of GaN/CrN superlattice

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 µβ 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.