S. Sanna, A. Riefer, S. Neufeld, W. Schmidt, G. Berth, A. Widhalm, A. Zrenner
{"title":"Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals","authors":"S. Sanna, A. Riefer, S. Neufeld, W. Schmidt, G. Berth, A. Widhalm, A. Zrenner","doi":"10.1080/00150193.2013.821893","DOIUrl":null,"url":null,"abstract":"The structural and vibrational properties of lithium niobate (LN) - lithium tantalate (LT) mixed crystals (LNT, LiNb<sub>1-x</sub>Ta<sub>x</sub>O<sub>3</sub>) 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, LiNbO<sub>3</sub> and LiTaO<sub>3</sub>. Our calculations in the framework of the density functional theory show the TO<sub>1</sub>, TO<sub>2</sub> and TO<sub>4</sub>-modes to become harder with increasing Nb concentration. TO<sub>3</sub> becomes softer with increasing Nb content, instead. The frequency shifts of the zone center A<sub>1</sub>-TO phonon modes for crystals with different compositions are found to be as large as 30 cm<sup>-1</sup>. Raman spectroscopy, which is sensitive to the A<sub>1</sub> modes, can be therefore employed to determine the crystal composition.","PeriodicalId":20497,"journal":{"name":"Proceedings of ISAF-ECAPD-PFM 2012","volume":"58 1","pages":"1-3"},"PeriodicalIF":0.0000,"publicationDate":"2013-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"7","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Proceedings of ISAF-ECAPD-PFM 2012","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1080/00150193.2013.821893","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 7
Abstract
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-1. Raman spectroscopy, which is sensitive to the A1 modes, can be therefore employed to determine the crystal composition.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
