Stability of FeVO4-II under Pressure: A First-Principles Study
Abstract
:1. Introduction
2. Computational Details
3. Results and Discussion
3.1. Crystal Structure
3.2. Electronic Structure
3.3. Elastic Constants and Mechanical Properties
3.4. Vibrational Properties
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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a (Å) | b (Å) | c (Å) | V (Å) | (Å) | (Å) | (Å) | (Å) | () | () | () | B (GPa) | Ref. | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
FeVO | 5.6038 | 8.2624 | 6.1726 | 285.80 | 1.9734 | 2.0377 | 1.6705 | 1.7842 | 89.271 | 106.990 | 112.547 | 88.8 | 2.8 | 🟉 |
5.5941 | 8.3216 | 6.2252 | 289.80 | 1.9784 | 2.0521 | 1.6544 | 1.7762 | 88.3 | 3.2 | DFT [15] | ||||
5.6284 | 8.2724 | 6.1118 | 284.57 | 2.0060 | 2.0290 | 1.6520 | 1.7920 | 89.600 | 107.200 | 112.500 | Exp. [19] | |||
CrVO | 5.5785 | 8.2830 | 6.0576 | 279.90 | 93.0 | 4.0 | DFT [6] | |||||||
5.5680 | 8.2080 | 5.9770 | 273.16 | 63.0 | 4.0 | Exp. [6] | ||||||||
InVO | 5.7547 | 8.6168 | 6.6751 | 331.00 | 2.1877 | 2.1392 | 1.6690 | 1.7824 | 71.0 | 4.0 | DFT [5] | |||
5.7380 | 8.4920 | 6.5820 | 320.72 | 69.0 | 4.0 | Exp. [16] | ||||||||
TlVO | 5.8390 | 8.6870 | 6.8000 | 344.92 | Exp. [48] |
234.2 | 125.5 | 144.8 | 62.98 | 52.49 | 47.04 | 78.46 | 68.21 | 39.81 | |
2.41 | −0.87 | 3.78 | 0.74 | 1.04 | 0.15 | 2.39 | 2.18 | 2.57 |
Mode | Raman | Mode | Infrared | Mode | Silent | ||||||
---|---|---|---|---|---|---|---|---|---|---|---|
153.7 | 1.37 | 0.57 | 153.7 | 0.24 | 0.15 | 164.4 | 1.29 | 0.77 | |||
177.4 | −1.05 | −0.82 | 180.8 | 1.68 | 0.86 | 220.3 | 0.55 | 0.23 | |||
219.6 | 0.52 | 0.22 | 201.2 | −0.01 | −0.03 | 404.9 | 7.45 | 1.68 | |||
221.8 | 3.23 | 1.29 | 274.9 | 1.12 | 0.37 | ||||||
261.8 | 4.25 | 1.47 | 298.8 | 1.51 | 0.46 | ||||||
355.1 | 0.30 | 0.07 | 315.1 | 3.82 | 0.25 | ||||||
361.7 | 1.36 | 0.33 | 327.9 | −0.88 | −1.06 | ||||||
366.4 | 3.78 | 0.94 | 363.1 | 2.41 | 0.48 | ||||||
374.0 | 3.58 | 0.88 | 381.5 | 6.61 | 1.61 | ||||||
394.2 | 1.55 | 0.36 | 398.3 | 4.93 | 1.13 | ||||||
431.3 | 5.90 | 1.25 | 420.6 | 4.38 | 0.92 | ||||||
652.8 | 5.71 | 0.78 | 654.2 | 5.64 | 0.77 | ||||||
751.0 | 5.74 | 0.72 | 735.8 | 5.47 | 0.67 | ||||||
918.9 | 1.33 | 0.12 | 866.8 | 2.58 | 0.26 | ||||||
922.0 | 2.44 | 0.24 | 924.3 | 1.38 | 0.13 |
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Romero-Vázquez, P.B.; López-Moreno, S.; Errandonea, D. Stability of FeVO4-II under Pressure: A First-Principles Study. Crystals 2022, 12, 1835. https://doi.org/10.3390/cryst12121835
Romero-Vázquez PB, López-Moreno S, Errandonea D. Stability of FeVO4-II under Pressure: A First-Principles Study. Crystals. 2022; 12(12):1835. https://doi.org/10.3390/cryst12121835
Chicago/Turabian StyleRomero-Vázquez, Pricila Betbirai, Sinhué López-Moreno, and Daniel Errandonea. 2022. "Stability of FeVO4-II under Pressure: A First-Principles Study" Crystals 12, no. 12: 1835. https://doi.org/10.3390/cryst12121835