Ground- and excited-state properties of LiNb$_{1-x}$Ta$_x$O$_3$ solid solutions
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arXiv
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| Autores principales: | , , , , , , , |
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| Formato: | Preprint |
| Publicado: |
2024
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| _version_ | 1866929289416409088 |
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| author | Bernhardt, Felix Pfeiffer, Florian A. Schug, Felix Pfannstiel, Anton Hehemann, Tobias Ganschow, Steffen Imlau, Mirco Sanna, Simone |
| author_facet | Bernhardt, Felix Pfeiffer, Florian A. Schug, Felix Pfannstiel, Anton Hehemann, Tobias Ganschow, Steffen Imlau, Mirco Sanna, Simone |
| contents | LiNb$_{1-x}$Ta$_x$O$_3$ solid solutions are investigated from first principles and by optical spectroscopy. The ground- and excited-state properties of the solid solutions are modelled within density functional theory as a function of the Ta concentration using special quasirandom structures spanning the entire composition range between LiNbO$_3$ and LiTaO$_3$. Deviations from a Vegard behavior are predicted for the lattice parameters, the heat capacity, the electronic bandgap, and consequently the absorption edge. The latter is measured for crystals of different composition by low temperature optical spectroscopy, qualitatively confirming the theoretical predictions. The LiNb$_{0.11}$Ta$_{0.89}$O$_3$ composition is found to be a highly unusual crystal with a permanent macroscopic electric polarization and nonetheless zero birefringence. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_17623 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Ground- and excited-state properties of LiNb$_{1-x}$Ta$_x$O$_3$ solid solutions Bernhardt, Felix Pfeiffer, Florian A. Schug, Felix Pfannstiel, Anton Hehemann, Tobias Ganschow, Steffen Imlau, Mirco Sanna, Simone Materials Science LiNb$_{1-x}$Ta$_x$O$_3$ solid solutions are investigated from first principles and by optical spectroscopy. The ground- and excited-state properties of the solid solutions are modelled within density functional theory as a function of the Ta concentration using special quasirandom structures spanning the entire composition range between LiNbO$_3$ and LiTaO$_3$. Deviations from a Vegard behavior are predicted for the lattice parameters, the heat capacity, the electronic bandgap, and consequently the absorption edge. The latter is measured for crystals of different composition by low temperature optical spectroscopy, qualitatively confirming the theoretical predictions. The LiNb$_{0.11}$Ta$_{0.89}$O$_3$ composition is found to be a highly unusual crystal with a permanent macroscopic electric polarization and nonetheless zero birefringence. |
| title | Ground- and excited-state properties of LiNb$_{1-x}$Ta$_x$O$_3$ solid solutions |
| topic | Materials Science |
| url | https://arxiv.org/abs/2403.17623 |