Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals
نویسندگان
چکیده
The structural and vibrational properties of lithium niobate (LN) – lithium tantalate (LT) mixed crystals (LNT, LiNb1-xTaxO3) are investigated over the whole composition range by first-principles simulations. The crystal volume grows roughly linearly from LT to LN, whereby the lattice parameters a and c show minor deviations from the Vegard behavior between the end-compounds, LiNbO3 and LiTaO3. Our calculations in the framework of the density functional theory show the TO1, TO2 and TO4-modes to become harder with increasing Nb concentration. TO3 becomes softer with increasing Nb content, instead. The frequency shifts of the zone center A1-TO phonon modes for crystals with different compositions are found to be as large as 30 cm. Raman spectroscopy, which is sensitive to the A1 modes, can be therefore employed to determine the crystal composition.
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