Abstract
An ab initio density functional theory--based study of the electronic band structure, the elastic, electric, elastoelectric, and linear and nonlinear optical properties of the new ion conductor LiB${}_{6}$O${}_{9}$F, has been performed. The computed band structure reveals a wide direct band gap. The coefficients of the second order nonlinear susceptibility \ensuremath{\chi}${}^{(2)}$ were found to be comparable to those of KH${}_{2}$PO${}_{4}$. Corresponding experimental investigations of second harmonic generation comply with the respective ab initio calculations.
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