Journal
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
Volume 74, Issue 4, Pages 616-623Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2012.12.016
Keywords
Inorganic compounds; Ab initio calculations; Dielectric properties; Piezoelectricity; Optical properties
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We present results of ab initio DFT-based and experimental studies on electrical, piezoelectric and optical properties of the newly synthesized noncentrosymmetric lithium fluorooxoborates, Li2B3O4F3 and Li2B6O9F2. Polar Li2B6O9F2, space group Cc, was found to possess a relatively large spontaneous polarization and some large components of the elasto-electric tensor, compared to non-polar but noncentrosymmetric Li2B3O4F3, space group P2(1)2(1)2(1). Linear and nonlinear optical properties of the crystals are studied theoretically. Second harmonic generation is possible for both crystals, which is demonstrated by calculations of the phase matching conditions and the second order electronic susceptibility. Experimental measurements have confirmed the expected pyroelectric (but not ferroelectric) and piezoelectric properties of Li2B6O9F2. The intensity of second harmonic generation of Li2B6O9F2 has been revealed experimentally to be of the same order of magnitude as that observed in alpha-SiO2. (C) 2012 Elsevier Ltd. All rights reserved.
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