Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family
Abstract
:1. Introduction
2. Methods
2.1. Computational Method
2.2. Raman Spectroscopy
3. Results and Discussion
3.1. Phonon Modes
- Vibrations featuring displacements of the heavy alkali atoms K [Rb] with respect to the surrounding PO (AsO) and TiO polyhedra are found predominantly in the low wavenumber regime (<300 cm);
- Owing to their relatively large force constants due to higher bond strength and overall lower masses, P−O-type vibrations are localized essentially at wavenumbers upwards of 950 cm;
- Since As has a much higher mass compared to P, As−O-type vibrations posses much lower force constants and are thus localized at frequencies close to the K and Rb regime;
- Vibrations involving Ti are found in a broad wavenumber range below around 650 cm.
3.2. Raman Spectra
4. Summary and Conclusions
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Scattering | Observable | Relative Intensity | Relative Intensity |
---|---|---|---|
Geometry | Phonon Branch | (Experimental) | (Calculated) |
-TO | 4.2 | 8.1 | |
-LO | 1.8 | - | |
-TO | 11.2 | 12.7 | |
-LO | 9.0 | - | |
-TO | 26.3 | 31.9 | |
-TO | 26.3 | 31.9 | |
-TO | 1.0 | 1.0 | |
-TO | 1.9 | 2.2 | |
-TO | 10.2 | 9.3 |
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Neufeld, S.; Gerstmann, U.; Padberg, L.; Eigner, C.; Berth, G.; Silberhorn, C.; Eng, L.M.; Schmidt, W.G.; Ruesing, M. Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals 2023, 13, 1423. https://doi.org/10.3390/cryst13101423
Neufeld S, Gerstmann U, Padberg L, Eigner C, Berth G, Silberhorn C, Eng LM, Schmidt WG, Ruesing M. Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family. Crystals. 2023; 13(10):1423. https://doi.org/10.3390/cryst13101423
Chicago/Turabian StyleNeufeld, Sergej, Uwe Gerstmann, Laura Padberg, Christof Eigner, Gerhard Berth, Christine Silberhorn, Lukas M. Eng, Wolf Gero Schmidt, and Michael Ruesing. 2023. "Vibrational Properties of the Potassium Titanyl Phosphate Crystal Family" Crystals 13, no. 10: 1423. https://doi.org/10.3390/cryst13101423