First-principles calculations of the pressure dependence on the structural and electronic properties of GaN/CrN superlattice
DOI:
https://doi.org/10.17533/udea.redin.n76a17Keywords:
pressureeffects, superlattice, electronic propertiesAbstract
This work provides fi rst-principle calculations to investigate how pressureaffects the electronic and magnetic properties of 1x1-GaN/CrN superlattice. A methodbased on Full-Potential Linearized Augmented Plane Waves (FP-LAPW) is used exactly asimplemented in code Wien2k. It was found that the most favorable phase for 1x1-GaN/CrNsuperlattice is the hexagonal wurtzite type, and also that, due to pressure, the superlatticecan reach the NaCl phase, with a transition pressure PT1 = 13.5 GPa. Additionally, in themost favorable phase, it was observed that the magnetic moment changes from 0 to 2.1 μβfor a transition pressure PT2 = 25.50 GPa. From the calculations of the density states, it canbe stated that the superlattice exhibits a half-metallic behavior at equilibrium pressure.Moreover, at high pressures P > PT2, the superlattice exhibits a metallic behavior. Theevidence indicates that the superlattice may be used in spintronics.
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