---
_id: '13520'
abstract:
- lang: eng
  text: Atomistic simulations in the framework of the density functional theory have
    been used to model morphologic and vibrational properties of lithium niobate–lithium
    tantalate mixed crystals as a function of the [Nb]/[Ta] ratio. Structural parameters
    such as the crystal volume and the lattice parameters a and c vary roughly linearly
    from LiTaO3 to LiNbO3, showing only minor deviations from the Vegard behavior.
    Our ab initio calculations demonstrate that the TO1, TO2 and TO4 vibrational modes
    become harder with increasing Nb concentration. TO3 becomes softer with increasing
    Nb content, instead. Furthermore, the investigated zone center A1 -TO phonon modes
    are characterized by a pronounced stoichiometry dependence. Frequency shifts as
    large as 30 cm−1 are expected as the [Nb]/[Ta] ratio grows from 0 to 1. Therefore,
    spectroscopic techniques sensitive to the A1 modes (such as Raman spectroscopy),
    can be employed for a direct and non-destructive determination of the crystal
    composition.
author:
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: A.
  full_name: Riefer, A.
  last_name: Riefer
- first_name: Sergej
  full_name: Neufeld, Sergej
  id: '23261'
  last_name: Neufeld
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  id: '468'
  last_name: Schmidt
  orcid: 0000-0002-2717-5076
- first_name: Gerhard
  full_name: Berth, Gerhard
  id: '53'
  last_name: Berth
- first_name: Michael
  full_name: Rüsing, Michael
  id: '22501'
  last_name: Rüsing
  orcid: 0000-0003-4682-4577
- first_name: A.
  full_name: Widhalm, A.
  last_name: Widhalm
- first_name: Artur
  full_name: Zrenner, Artur
  id: '606'
  last_name: Zrenner
  orcid: 0000-0002-5190-0944
citation:
  ama: Sanna S, Riefer A, Neufeld S, et al. Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
    Crystals. <i>Ferroelectrics</i>. 2013;447(1):63-68. doi:<a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>
  apa: Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Rüsing, M.,
    Widhalm, A., &#38; Zrenner, A. (2013). Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
    Crystals. <i>Ferroelectrics</i>, <i>447</i>(1), 63–68. <a href="https://doi.org/10.1080/00150193.2013.821893">https://doi.org/10.1080/00150193.2013.821893</a>
  bibtex: '@article{Sanna_Riefer_Neufeld_Schmidt_Berth_Rüsing_Widhalm_Zrenner_2013,
    title={Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals}, volume={447},
    DOI={<a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>},
    number={1}, journal={Ferroelectrics}, author={Sanna, Simone and Riefer, A. and
    Neufeld, Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Rüsing, Michael
    and Widhalm, A. and Zrenner, Artur}, year={2013}, pages={63–68} }'
  chicago: 'Sanna, Simone, A. Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard Berth,
    Michael Rüsing, A. Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed
    Crystals.” <i>Ferroelectrics</i> 447, no. 1 (2013): 63–68. <a href="https://doi.org/10.1080/00150193.2013.821893">https://doi.org/10.1080/00150193.2013.821893</a>.'
  ieee: 'S. Sanna <i>et al.</i>, “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals,”
    <i>Ferroelectrics</i>, vol. 447, no. 1, pp. 63–68, 2013, doi: <a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>.'
  mla: Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals.”
    <i>Ferroelectrics</i>, vol. 447, no. 1, 2013, pp. 63–68, doi:<a href="https://doi.org/10.1080/00150193.2013.821893">10.1080/00150193.2013.821893</a>.
  short: S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, M. Rüsing, A. Widhalm,
    A. Zrenner, Ferroelectrics 447 (2013) 63–68.
date_created: 2019-09-30T13:50:40Z
date_updated: 2023-10-09T08:22:10Z
department:
- _id: '15'
- _id: '170'
- _id: '295'
- _id: '230'
doi: 10.1080/00150193.2013.821893
intvolume: '       447'
issue: '1'
keyword:
- Ferroelectrics
- vibrational properties
- LiNbO3
- LiTaO3
- mixed crystals
language:
- iso: eng
page: 63-68
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Ferroelectrics
publication_identifier:
  issn:
  - 0015-0193
  - 1563-5112
publication_status: published
status: public
title: Vibrational Fingerprints of LiNbO3-LiTaO3Mixed Crystals
type: journal_article
user_id: '14931'
volume: 447
year: '2013'
...
---
_id: '4380'
abstract:
- lang: eng
  text: 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.
author:
- first_name: Simone
  full_name: Sanna, Simone
  last_name: Sanna
- first_name: Arthur
  full_name: Riefer, Arthur
  last_name: Riefer
- first_name: Sergej
  full_name: Neufeld, Sergej
  last_name: Neufeld
- first_name: Wolf Gero
  full_name: Schmidt, Wolf Gero
  last_name: Schmidt
- first_name: Gerhard
  full_name: Berth, Gerhard
  id: '53'
  last_name: Berth
- first_name: Alex
  full_name: Widhalm, Alex
  last_name: Widhalm
- first_name: Artur
  full_name: Zrenner, Artur
  id: '606'
  last_name: Zrenner
  orcid: 0000-0002-5190-0944
citation:
  ama: 'Sanna S, Riefer A, Neufeld S, et al. Vibrational fingerprints of LiNbO3-LiTaO3
    mixed crystals. In: <i>Proceedings of ISAF-ECAPD-PFM 2012</i>. ; 2012.'
  apa: Sanna, S., Riefer, A., Neufeld, S., Schmidt, W. G., Berth, G., Widhalm, A.,
    &#38; Zrenner, A. (2012). Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals.
    In <i>Proceedings of ISAF-ECAPD-PFM 2012</i>. Aveiro, Portugal.
  bibtex: '@inproceedings{Sanna_Riefer_Neufeld_Schmidt_Berth_Widhalm_Zrenner_2012,
    title={Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals}, booktitle={Proceedings
    of ISAF-ECAPD-PFM 2012}, author={Sanna, Simone and Riefer, Arthur and Neufeld,
    Sergej and Schmidt, Wolf Gero and Berth, Gerhard and Widhalm, Alex and Zrenner,
    Artur}, year={2012} }'
  chicago: Sanna, Simone, Arthur Riefer, Sergej Neufeld, Wolf Gero Schmidt, Gerhard
    Berth, Alex Widhalm, and Artur Zrenner. “Vibrational Fingerprints of LiNbO3-LiTaO3
    Mixed Crystals.” In <i>Proceedings of ISAF-ECAPD-PFM 2012</i>, 2012.
  ieee: S. Sanna <i>et al.</i>, “Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals,”
    in <i>Proceedings of ISAF-ECAPD-PFM 2012</i>, Aveiro, Portugal, 2012.
  mla: Sanna, Simone, et al. “Vibrational Fingerprints of LiNbO3-LiTaO3 Mixed Crystals.”
    <i>Proceedings of ISAF-ECAPD-PFM 2012</i>, 2012.
  short: 'S. Sanna, A. Riefer, S. Neufeld, W.G. Schmidt, G. Berth, A. Widhalm, A.
    Zrenner, in: Proceedings of ISAF-ECAPD-PFM 2012, 2012.'
conference:
  end_date: 2012-07-13
  location: Aveiro, Portugal
  name: 2012 INTERNATIONAL SYMPOSIUM ON APPLICATIONS OF FERROELECTRICS HELD JOINTLY
    WITH 11TH IEEE ECAPD AND IEEE PFM (ISAF/ECAPD/PFM)
  start_date: 2012-07-09
date_created: 2018-09-12T14:32:09Z
date_updated: 2022-01-06T07:01:00Z
department:
- _id: '15'
- _id: '230'
- _id: '35'
keyword:
- Ferroelectrics
- Vibrational properties
- LiNbO3
- LiTaO3
- Mixed Crystals
publication: Proceedings of ISAF-ECAPD-PFM 2012
status: public
title: Vibrational fingerprints of LiNbO3-LiTaO3 mixed crystals
type: conference
user_id: '49428'
year: '2012'
...