DFT-based ab initio study of structural and electronic properties of lithium 
fluorooxoborate LiB6O9F and experimentally observed second harmonic generation

Andriyevsky, B.; Doll, K.; Cakmak, G.; Jansen, M.; Niemer, A.; Betzler, K.

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DFT-based ab initio study of structural and electronic properties of lithium fluorooxoborate LiB₆O₉F and experimentally observed second harmonic generation

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Doll, K.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Jansen, M.
Abteilung Jansen, Former Departments, Max Planck Institute for Solid State Research, Max Planck Society;

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Citation

Andriyevsky, B., Doll, K., Cakmak, G., Jansen, M., Niemer, A., & Betzler, K. (2011). DFT-based ab initio study of structural and electronic properties of lithium fluorooxoborate LiB₆O₉F and experimentally observed second harmonic generation. Physical Review B, 84(12): 125112.

Cite as: https://hdl.handle.net/21.11116/0000-000E-C187-F

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.