Use Density Function Theory (DFT) to Investigate the Electrical and Structural Characteristics of Magnesium Oxide (Mgo) in the Wurtzite Phase

Abstract

The ab initio pseudo-potential approach is based on density function theory (DFT), whereby the local density approximation (LDA) according to the Ceperly-Alder (CA) scheme and the generalized gradient approximation (GGA) according to the Perdew-Burke-Ernzerhof (PBE) scheme are employed. This is accomplished by using the Siesta software to look for structural and electrical characteristics of the magnesium oxide (MgO) compound's Wurtzite (B4) phase. In fact, it's a helpful technique for predicting MgO crystal shapes. The lattice constants and the energy gap at zero pressure were found to be consistent with previous theoretical and experimental results; in fact, the calculated structural parameters of this compound are consistent with the available experimental data, so these results can be considered as good predictions. Additionally, the binding energy was confirmed and contrasted with earlier research. The electronic characteristics, particularly the Total Density of States (TDOS) and Partial Density of States (PDOS), further demonstrated the importance of the oxygen atom in the construction of DOS in the vicinity of the Fermi level.

Since the dielectric has an energy gap larger than 3.27 volts, all computed parameters, including the absorption coefficient, reflectivity, extinction, refractive index, imaginary and real parts of the constant, indicate that it may be employed in ultraviolet (UV) applications.