A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications
Abstract
:1. Introduction
2. Results and Discussion
2.1. Structural Properties
2.2. Electronic Properties
2.2.1. Energy Band Structures
2.2.2. Density of States
2.3. Optical Properties
2.4. Thermoelectric Properties
2.5. Thermodynamic Properties
3. Materials and Methods
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) | (Å)3 | B (GPa) | B′ (Gpa) | ||
---|---|---|---|---|---|
La2Hf2O7 | 6.83 | 2145.42 | 173.39 | 4.38 | −190,874.76 |
La2Zr2O7 | 6.85 | 2167.93 | 167.77 | 4.39 | −98,885.84 |
Element | X | Y | Z |
---|---|---|---|
O1 | 0.625 | 0.625 | 0.625 |
O2 | 0.375 | 0.375 | 0.375 |
O3 | 0.332 | 0.918 | 0.918 |
O4 | 0.082 | 0.668 | 0.668 |
O5 | 0.918 | 0.332 | 0.918 |
O6 | 0.918 | 0.918 | 0.332 |
O7 | 0.332 | 0.332 | 0.918 |
O8 | 0.332 | 0.918 | 0.332 |
O9 | 0.918 | 0.332 | 0.332 |
O10 | 0.668 | 0.668 | 0.082 |
O11 | 0.082 | 0.082 | 0.668 |
O12 | 0.668 | 0.082 | 0.082 |
O13 | 0.668 | 0.082 | 0.668 |
O14 | 0.082 | 0.668 | 0.082 |
Hf1/Zr1 | 0.000 | 0.500 | 0.000 |
Hf2/Zr2 | 0.500 | 0.000 | 0.000 |
Hf3/Zr3 | 0.000 | 0.000 | 0.500 |
Hf4/Zr4 | 0.000 | 0.000 | 0.000 |
La1 | 0.500 | 0.000 | 0.500 |
La2 | 0.000 | 0.500 | 0.500 |
La3 | 0.500 | 0.500 | 0.000 |
La4 | 0.500 | 0.500 | 0.500 |
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Abbas, Z.; Hussain, S.; Muhammad, S.; Siddeeg, S.M.; Jung, J. A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications. Int. J. Mol. Sci. 2022, 23, 15266. https://doi.org/10.3390/ijms232315266
Abbas Z, Hussain S, Muhammad S, Siddeeg SM, Jung J. A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications. International Journal of Molecular Sciences. 2022; 23(23):15266. https://doi.org/10.3390/ijms232315266
Chicago/Turabian StyleAbbas, Zeesham, Sajjad Hussain, Shabbir Muhammad, Saifeldin M. Siddeeg, and Jongwan Jung. 2022. "A First-Principles Investigation on the Structural, Optoelectronic, and Thermoelectric Properties of Pyrochlore Oxides (La2Tm2O7 (Tm = Hf, Zr)) for Energy Applications" International Journal of Molecular Sciences 23, no. 23: 15266. https://doi.org/10.3390/ijms232315266