S. Sanna, A. Riefer, S. Neufeld, W. Schmidt, G. Berth, A. Widhalm, A. Zrenner
{"title":"LiNbO3-LiTaO3混合晶体的振动指纹图谱","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":"{\"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}","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}
Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals
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.
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