First-principles calculations of $LiNbO_3$ optical properties: from far-infrared to ultraviolet

Abstract

We perform first-principles calculations of optical properties for ferroelectric phase of $LiNbO_3$ crystal using density functional theory for wide range of wavelengths, from far-infrared to ultraviolet. We study frequency dependence of complex dielectric tensor and related quantities, such as refractive and reflection indices, absorption coefficients, etc. Our calculation incorporate advantages of numerical approaches based on atomic-orbital all-electron Gaussian-type basis sets, as it is realized in CRYSTAL14 program. We compared predictions obtained in general-gradient approach with PBESOL exchange-correlation functional and in hybrid approach with PBESOL0 functional, and we have found that hybrid PBESOL0 functional is more applicable to describe the wide set of the experimental data.