Abstract
A comprehensive theoretical calculation for the complex first-order linear and the second-order non-linear optical dispersion of acentric lead nitrate hydroxide (Pb16(OH)16(NO3)16) single crystals was performed based on the experimental crystallographic data obtained by Chang et al. [Inorg. Chem. 53, 3320–3325 (2014)]. Calculations show an energy band gap of about 3.70 eV, in close agreement to the measured one (3.78 eV). The energy gap value confirms that the Pb16(OH)16(NO3)16 single crystal exhibits an exceptional laser damage threshold. The complex first-order linear optical dispersion helps to get deep insight into the electronic structure and reveals the existence of considerable anisotropy, negative uniaxial anisotropy, and positive birefringence. The calculated second harmonic generation of Pb16(OH)16(NO3)16 at wavelength (λ = 1064 nm) shows a good agreement with the reported measured value. In addition, the microscopic first hyperpolarizability was obtained at the static limit and at the wavelength 1064 nm.
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