Electronic, mechanical and optical properties of Y2O3 with hybrid density functional (HSE06)

In this paper, we have investigated the electronic, optical and mechanical properties of the Y2O3 crystal by first-principle calculations based on the density–functional theory. The generalized gradient approximation (GGA-PBE) and hybrid exchange–correlation functional (HSE06) are both used for comparative study. It is found that, the band gap of Y2O3 calculated by HSE06 method (6.0 eV) is in good agreement with the experimental band gap data (5.5 eV), and HSE06 gives better electronic structure description close to experiments. Then we calculate the elastic constants, and derive the corresponding properties i.e.; bulk, shear and Young’s moduli, and Poisson’s ratio. Our calculated elastic and mechanical properties correspond well with experimental data. Besides, we also obtain the equilibrium lattice and bulk modulus of yttria by fitting the Birch–Murnaghan equation of state. It is found that, the HSE06 well reproduce the experimental lattice parameters, equilibrium volume and bulk modulus of Y2O3. Based on the accurate described crystal and electronic structure and mechanical properties by HSE06 method, the optical properties of this material are also analyzed.

► Computational study of Y2O3 with hybrid density functional (HSE06). ► Electronic properties and correct band gap value comparable with experimental data. ► Calculation of the elastic constants, and the corresponding properties. ► Calculation of lattice parameters and bulk modulus with Birch–Murnaghan EOS. ► Calculation and analyzing the optical properties.