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

摘要

We perform first-principles calculations of optical properties forferroelectric phase of $LiNbO_3$ crystal using density functional theory forwide range of wavelengths, from far-infrared to ultraviolet. We study frequencydependence of complex dielectric tensor and related quantities, such asrefractive and reflection indices, absorption coefficients, etc. Ourcalculation incorporate advantages of numerical approaches based onatomic-orbital all-electron Gaussian-type basis sets, as it is realized inCRYSTAL14 program. We compared predictions obtained in general-gradientapproach with PBESOL exchange-correlation functional and in hybrid approachwith PBESOL0 functional, and we have found that hybrid PBESOL0 functional ismore applicable to describe the wide set of the experimental data.