Band Gaps and Optical Properties of RENiO3 upon Strain: Combining First-Principles Calculations and Machine Learning
Abstract
:1. Introduction
2. Methods
3. Results and Discussion
3.1. Band Gaps
3.2. Optical Properties
4. Conclusions
Author Contributions
Funding
Data Availability Statement
Conflicts of Interest
References
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Strain | Sm | Y | Dy | Er | Lu | Ho | Pr | Nd | Gd |
---|---|---|---|---|---|---|---|---|---|
−2.0% | 0.4318 | 0.0647 | 0.0879 | 0.2022 | 0.2354 | 0.0831 | 0.0263 | 0.0100 | 0.0101 |
−1.5% | 0.4607 | 0.1652 | 0.1473 | 0.2553 | 0.2774 | 0.1414 | 0.0592 | 0.0122 | 0.0016 |
−1.0% | 0.4882 | 0.2179 | 0.2018 | 0.3065 | 0.3186 | 0.1970 | 0.1253 | 0.0464 | 0.0204 |
−0.5% | 0.5146 | 0.2692 | 0.2542 | 0.3548 | 0.3741 | 0.2491 | 0.1836 | 0.1145 | 0.0768 |
0.0% | 0.5350 | 0.3187 | 0.3043 | 0.3971 | 0.4011 | 0.2991 | 0.2416 | 0.1721 | 0.1363 |
0.5% | 0.5547 | 0.3652 | 0.3527 | 0.4395 | 0.4398 | 0.3530 | 0.2965 | 0.2324 | 0.1910 |
1.0% | 0.5711 | 0.4275 | 0.3989 | 0.4819 | 0.4793 | 0.3934 | 0.3510 | 0.2882 | 0.2410 |
1.5% | 0.5833 | 0.4534 | 0.4408 | 0.5131 | 0.5061 | 0.4381 | 0.4028 | 0.3400 | 0.2919 |
2.0% | 0.5820 | 0.4642 | 0.4834 | 0.5394 | 0.5324 | 0.4788 | 0.4492 | 0.3922 | 0.3384 |
S | M | X | V | RN | RO | RR | t |
---|---|---|---|---|---|---|---|
2.83 | 0.000447 | −5.09 | 0.003 | ≈0 | ≈0 | 0.12 | 8 |
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Tang, X.; Luo, Z.; Cui, Y. Band Gaps and Optical Properties of RENiO3 upon Strain: Combining First-Principles Calculations and Machine Learning. Materials 2023, 16, 3070. https://doi.org/10.3390/ma16083070
Tang X, Luo Z, Cui Y. Band Gaps and Optical Properties of RENiO3 upon Strain: Combining First-Principles Calculations and Machine Learning. Materials. 2023; 16(8):3070. https://doi.org/10.3390/ma16083070
Chicago/Turabian StyleTang, Xuchang, Zhaokai Luo, and Yuanyuan Cui. 2023. "Band Gaps and Optical Properties of RENiO3 upon Strain: Combining First-Principles Calculations and Machine Learning" Materials 16, no. 8: 3070. https://doi.org/10.3390/ma16083070