Crystallographic parameters and ordering in MgZnO alloys: An ab-initio study

MgZnO is a widely used wide bandgap alloy semiconductor for the fabrication of photodetectors, UV LEDs, memories, photoresistors, HEMTs, etc. Due to their wide range of optical tunability, MgxZn1-xO alloys find applications in several optoelectronic instruments. An ab initio study helps to know the crystal properties of the alloys in all their phases. To calculate the material properties on the basis of density functional theory (DFT), the Full-Potential-Linearized Augmented Planewave plus local orbital [FP-(L)APW+lo] approach is used. In this current paper, we focus on the computation of structural properties of MgxZn1-xO using the DFT-FP-LAPW formalism. The exchange-correlation potential is computed by utilizing the generalized gradient approximation (GGA) within the Perdew-Burke-Ernzerhof (PBE) method. We have performed the volume optimization of MgxZn1-xO alloys for the wurtzite phase in the framework of Wien2k code. The structural parameters of MgxZn1-xO have been computed and the results obtained are very close to accord with other works in the literature.