hide
Free keywords:
-
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 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.
