Ab initio study of proton-exchanged LiNbO3(I): Structural, thermodynamic, dielectric, and optical properties

Using first principles calculations, we study the ground-state structure of bulk proton-exchanged lithium niobate, which is also called hydrogen niobate and is widely used in waveguides. Thermodynamics helps to establish the most favorable nonpolar surface as well as the water-deficient and water-rich phases under different ambient conditions, which we refer to as "dehydrated" and "rehydrated" phases, respectively. We compute the low-frequency dielectric response and the optical refractive indices of hydrogen niobate in different phases. The dielectric constant is greatly enhanced compared to lithium niobate. At shorter wavelengths, the refractive indices vary between each phase and have a sharp contrast to lithium niobate. Our study characterizes the structures and thermal instabilities of this compound and reveals its excellent dielectric and optical properties, which can be important in the future application in waveguides.