Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations
Abstract
:1. Introduction
2. Theoretical Model and Computational Details
3. Results and Discussions
4. Conclusions
Author Contributions
Funding
Conflicts of Interest
References
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System | Cr-Doped | Mn-Doped | Fe-Doped | Co-Doped | Ni-Doped | Pristine PdSe2 |
---|---|---|---|---|---|---|
Epol (eV) | 2.78 | 1.61 | 0.82 | 0.21 | −1.25 | - |
ΔQ (e) | 0.82 | 0.75 | 0.54 | 0.37 | 0.25 | - |
Magnetic Moment (μB) | 3.71 | 2.99 | 1.99 | 1.00 | 0.00 | 0.00 |
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Zhao, X.; Qiu, B.; Hu, G.; Yue, W.; Ren, J.; Yuan, X. Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations. Materials 2018, 11, 2339. https://doi.org/10.3390/ma11112339
Zhao X, Qiu B, Hu G, Yue W, Ren J, Yuan X. Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations. Materials. 2018; 11(11):2339. https://doi.org/10.3390/ma11112339
Chicago/Turabian StyleZhao, Xiuwen, Bin Qiu, Guichao Hu, Weiwei Yue, Junfeng Ren, and Xiaobo Yuan. 2018. "Spin Polarization Properties of Pentagonal PdSe2 Induced by 3D Transition-Metal Doping: First-Principles Calculations" Materials 11, no. 11: 2339. https://doi.org/10.3390/ma11112339