Our calculations are done with the help of density functional theory (DFT). Actually, we could find the structural and optical properties of the wurtzite-type ZnO compound. The pseudo-potential linearised augmented plane wave (PP-LAPW) method is applied to solve the Kuhn-Sham equations. The results are obtained using Both Generalized Gradient Approximation according to the scheme described by Perdew-Burke-Ernzerhof(GGAPBE) and Local Density Approximation according to the scheme described by CeperlyAlder (LDA-CA) approximations as two types of exchange-correlation. The convergence of energy and charge has been checked. This is in order to study the properties of the ground state. It was found that the primary cell constants calculated in the equilibrium state are very close to the previous theoretical works. The general results of optical properties including the imaginary part of the dielectric constant, reflectivity, absorption coefficient, refractive index, optical conductivity, and extinction coefficient of wurtzitephase ZnO under the imposed conditions are discussed and compared with previous works. Our results show new and important optical properties. Besides, we predicted the behavior of transparent conductive oxides in the direction of light
The current study focuses on the effect of pressure on zinc oxide, ZnO, which is considered an essential element in several fields. In this research, the method of calculation has been used from the commencement to find the ZnO compound's structural and electrical characteristics at various pressure levels. It is found that the obtained results related to the crystal structure of the compound with phase (B4) Wurtzite agree well with previous theoretical and experimental findings. In addition, the electronic properties showed that ZnO has a direct gap of 0.68 eV, and the density of states showed that the3d position of the zinc atom significantly contributed to building the density of the electronic states of the compound, followed by the P-terminal of the oxygen atom. As it became clear to us that changing the pressure applied to the oxide ZnO increases the value of its energy gap, while the pressure value of 13.38 GPa is the crystal transition point from phase (B4) to (B1).
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