First Principle Study on Structural, Thermoelectric, and Magnetic Properties of Cubic CdCrO3 Perovskites: A Comprehensive Analysis
Abstract
:1. Introduction
2. Computational Method
3. Results and Discussion
3.1. Structural Properties
3.2. Electronic Properties
3.3. Magnetic Properties
3.4. Thermodynamic Properties
3.5. Thermoelectric Properties
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Compound | States | a | B | B’ | E (Ry) | Ef (eV) | |
---|---|---|---|---|---|---|---|
NM | 3.76 | 200.88 | 4.65 | −13,745.405290 | |||
CdCrO3 | FM | 3.78 | 190.88 | 4.89 | −13,745.420172 | 852 mRy | −4.11 |
(This study) | AFM | 3.79 | 192.01 | 4.58 | −13,745.419320 | ||
NM | 3.74 | 226.45 | |||||
NdCrO3 [31] | FM | 3.80 | 208.93 | ||||
(other Study) | AFM | 3.95 | 189.90 | ||||
Experimental | 3.890 |
MTot | Mcd | MCr | Mo | Mint | Eg (eV) | TC (K) | |
---|---|---|---|---|---|---|---|
GGA | 1.99 | 0.045 | 1.67 | −0.004 | 0.292 | 89.46 | |
Up | 0 | ||||||
Down | 0 | ||||||
GGA+U | 1.99 | 0.036 | 1.91 | −0.077 | 0.276 | ||
Up | 0 | ||||||
Down | 0.759 |
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Satapathy, S.; Batouche, M.; Seddik, T.; Salah, M.M.; Maurya, K.K. First Principle Study on Structural, Thermoelectric, and Magnetic Properties of Cubic CdCrO3 Perovskites: A Comprehensive Analysis. Crystals 2023, 13, 1185. https://doi.org/10.3390/cryst13081185
Satapathy S, Batouche M, Seddik T, Salah MM, Maurya KK. First Principle Study on Structural, Thermoelectric, and Magnetic Properties of Cubic CdCrO3 Perovskites: A Comprehensive Analysis. Crystals. 2023; 13(8):1185. https://doi.org/10.3390/cryst13081185
Chicago/Turabian StyleSatapathy, S., Mohammed Batouche, Taieb Seddik, Mostafa M. Salah, and K. K. Maurya. 2023. "First Principle Study on Structural, Thermoelectric, and Magnetic Properties of Cubic CdCrO3 Perovskites: A Comprehensive Analysis" Crystals 13, no. 8: 1185. https://doi.org/10.3390/cryst13081185