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

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 mos...

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Published in:Revista Facultad de Ingeniería 2015-09, p.143
Main Authors: Espitia-Rico, Miguel Jose, Diaz-Forero, John Hernan, Castillo-Mendez, Luis Eduardo
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description 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.
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title 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
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