Guidelines for Selecting Interlayer Spacers in Synthetic 2D-Based Antiferromagnets from First-Principles Simulations
Abstract
:1. Introduction
2. Methodology
3. Ir(111)/Co/nGr/Fe
3.1. Structural Optimisations
3.2. Electronic Structure and Projected DOS
3.3. Magnetic Anisotropy Energies
4. Ir(111)/Co/h-BN/Fe
4.1. Structural Optimisations
4.2. Electronic Structure and Projected DOS
4.3. Magnetic Anisotropy Energies
5. Conclusions
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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nGr | C Sites | Fe Sites | Eads (AFM/FM) | JCo−Fe | δC−C | zC−Fe | zCo−C | |
---|---|---|---|---|---|---|---|---|
1 | GrAB | A | 1.66 (1.41) | 254.13 | 0.27 | 2.02 | 2.11 | |
B | 1.61 (1.51) | 97.74 | 0.28 | 2.21 | 2.09 | |||
C | 0.34 (0.32) | 14.13 | 0.15 | 2.98 | 2.06 | |||
GrAC | A | 1.13 (1.11) | 15.74 | 0.01 | 2.03 | 3.10 | ||
B | 0.26 (0.27) | −8.47 | 0.00 | 2.97 | 3.14 | |||
C | 1.13 (1.12) | 15.69 | 0.01 | 2.04 | 3.10 | |||
GrBC | A | 0.32 (0.31) | 10.33 | 0.01 | 3.02 | 2.03 | ||
B | 1.41 (1.30) | 105.47 | 0.26 | 2.21 | 2.08 | |||
C | 1.53 (1.30) | 226.63 | 0.26 | 2.04 | 2.10 | |||
2 | GrABGrBC | A | 0.20 | −0.10 | 0.01 | 3.17 | 2.06 | |
B | 0.97 | −3.60 | 0.01 | 2.03 | 2.06 | |||
C | 0.99 | −1.65 | 0.01 | 2.03 | 2.06 | |||
3 | GrABGrBCGrAB | A | 0.98 | 0.01 | 0.01 | 2.03 | 2.06 | |
B | 0.96 | −0.07 | 0.01 | 2.03 | 2.06 | |||
C | 0.20 | 0.04 | 0.01 | 3.18 | 2.06 |
B/N Sites | Fe Sites | Eads (AFM/FM) | JCo−Fe | δB−N | zFe−BN | zBN−Co | |
---|---|---|---|---|---|---|---|
BNAB | A | 0.38(0.38) | 3.0 | −0.15 | 3.05 | 2.08 | |
B | 0.92 (0.81) | 108.3 | −0.22 | 2.31 | 2.11 | ||
C | 0.44 (0.43) | 13.1 | −0.14 | 3.01 | 2.09 | ||
BNAC | A | 0.75 (0.75) | −1.8 | 0.12 | 2.19 | 2.89 | |
B | 0.40 (0.40) | −4.1 | 0.00 | 3.10 | 3.23 | ||
*C | 1.48 (1.46) | 20.2 | 0.13 | 2.20 | 3.00 | ||
BNBC | A | 0.48 (0.52) | −35.1 | −0.08 | 2.91 | 2.26 | |
B | 0.68(0.76) | −75.4 | −0.10 | 2.94 | 2.25 | ||
*C | 1.65(1.62) | 36.8 | 0.16 | 2.18 | 2.87 | ||
NBAB | *A | 1.58(1.55) | 27.0 | 0.14 | 2.19 | 2.97 | |
B | 0.47 (0.59) | −126.5 | −0.12 | 2.87 | 2.28 | ||
C | 0.48 (0.51) | −34.9 | −0.09 | 2.90 | 2.31 | ||
NBAC | *A | 1.45 (1.44) | 12.7 | 0.13 | 2.20 | 3.02 | |
B | 0.41 (0.42) | −6.5 | 0.00 | 3.04 | 3.12 | ||
C | 0.76 (0.77) | −7.1 | 0.12 | 2.19 | 2.87 | ||
NBBC | A | 0.44(0.43) | 11.2 | −0.14 | 3.05 | 2.08 | |
B | 0.92(0.81) | 101.2 | −0.22 | 2.33 | 2.11 | ||
C | 0.85(0.77) | 83.8 | 0.23 | 2.17 | 2.11 |
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Cuadrado, R.; Pruneda, M. Guidelines for Selecting Interlayer Spacers in Synthetic 2D-Based Antiferromagnets from First-Principles Simulations. Nanomaterials 2019, 9, 1764. https://doi.org/10.3390/nano9121764
Cuadrado R, Pruneda M. Guidelines for Selecting Interlayer Spacers in Synthetic 2D-Based Antiferromagnets from First-Principles Simulations. Nanomaterials. 2019; 9(12):1764. https://doi.org/10.3390/nano9121764
Chicago/Turabian StyleCuadrado, Ramón, and Miguel Pruneda. 2019. "Guidelines for Selecting Interlayer Spacers in Synthetic 2D-Based Antiferromagnets from First-Principles Simulations" Nanomaterials 9, no. 12: 1764. https://doi.org/10.3390/nano9121764