Investigation of Structural, Electronic, and Optical Properties of HgO Using Perturbation Density Functional Theory

In this Paper, structural , electronic and optical properties in orthorhombic phase o HgO were  studied by using Peduopotential method in the framework density functional theory (DFT) with the different approximations such as LDA and GGA. The electronic calculations showed that the results of the electron state densities and the band structure are in agreement with each other. The different approximations in electronic calculations also predicted the existence of a band gap of about 0.691 to 1.052 volts. Also, optical calculations showed that the static refractive index of mercury oxide is maximized for polarization in the y direction. The optical  gap calculated in the z direction agrees more with the band gap obtained from the band structure calculations. It was also observed that the optical gap of this compound is minimal for its polarization in the y direction.