First-Principles Study of the Magnetic and Electronic Structure of NdB4
Abstract
:1. Introduction
2. Computational Methods
3. Results and Discussion
3.1. Crystal and Magnetic Structures
3.2. Electronic Structures
3.3. Fermi Surface
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
Appendix A
Appendix B
References
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Atom | Wyckoff Position | Symmetries | Atomic Positions |
---|---|---|---|
Nd | 4h | mm | (x, 1/2 + x, 0) |
B1 | 4e | 4 | (0, 0, z) |
B2 | 8i | m | (x, y, 1/2) |
B3 | 4g | mm | (x, 1/2 + x, 1/2) |
Num. | a(Å) | c(Å) | E0 (eV/f.u.) | ΔE (meV/f.u.) | |
---|---|---|---|---|---|
1-AFM | 7.195 | 4.092 | −38.03023 | 20.37 | ±2.11(∓1.14) |
2-AFM | 7.196 | 4.084 | −38.00091 | 49.69 | ±2.11(∓1.23) |
3-AFM | 7.196 | 4.083 | −38.00205 | 48.55 | ±2.11(∓1.19) |
4-AFM | 7.194 | 4.092 | −38.03067 | 19.93 | ±2.11(∓1.15) |
5-AFM | 7.203 | 4.086 | −38.04874 | 1.86 | ±2.98(∓1.41) |
6-AFM | 7.204 | 4.086 | −38.05060 | 0 | ±2.99(∓1.47) |
7-AFM | 7.202 | 4.091 | −38.01553 | 35.07 | ±2.96(∓1.63) |
8-AFM | 7.204 | 4.086 | −38.05016 | 0.44 | ±2.99(∓1.45) |
9-AFM | 7.185 | 4.086 | −38.05016 | 0.44 | ±2.99(∓1.45) |
10-AFM | 7.196 | 4.089 | −38.00589 | 44.71 | ±2.96(∓1.51) |
11-NM | 7.172 | 4.080 | −36.88883 | 1161.77 | |
12-FM | 7.191 | 4.091 | −38.03820 | 12.40 | 2.98(−1.60) |
13-FM | 7.190 | 4.091 | −38.03818 | 12.42 | 2.99(−1.60) |
14-FM | 7.189 | 4.091 | −38.03269 | 17.91 | 3.00(−1.40) |
Initial structure | 7.223 | 4.115 | |||
Exp. 1 (T = 30 K) [24] | 7.2346 | 4.1101 | |||
Exp. 2 [40] | 7.220 | 4.102 | |||
Exp. 3 [41] | 7.219 | 4.1020 | |||
Exp. 4 (T = 295 K) [42] | 7.1775 | 4.0996 |
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Tao, P.; Ma, J.; Li, S.; Shao, X.; Wang, B. First-Principles Study of the Magnetic and Electronic Structure of NdB4. Materials 2023, 16, 2627. https://doi.org/10.3390/ma16072627
Tao P, Ma J, Li S, Shao X, Wang B. First-Principles Study of the Magnetic and Electronic Structure of NdB4. Materials. 2023; 16(7):2627. https://doi.org/10.3390/ma16072627
Chicago/Turabian StyleTao, Pengyan, Jiangjiang Ma, Shujing Li, Xiaohong Shao, and Baotian Wang. 2023. "First-Principles Study of the Magnetic and Electronic Structure of NdB4" Materials 16, no. 7: 2627. https://doi.org/10.3390/ma16072627