Enhanced Ferromagnetism in a Mn3C12N12H12 Sheet |
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| Authors: | Junyi Liu Prof. Qiang Sun |
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| Affiliation: | 1. Department of Materials Science and Engineering, Peking University, Beijing 100871 (P.R. China);2. Center for Applied Physics and Technology, Peking University, Beijing 10087 (P.R. China) |
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| Abstract: | Based on a recent experimental study on the Ni3C12S12 sheet [J. Am. Chem. Soc. 2013 , 135, 2462] and a theoretical study on the Mn3C12S12 sheet [Nanoscale 2013 , 5, 10404], by using density functional theory combined with a thermodynamic model, it is shown that when sulfur atoms are replaced by ?NH? groups the resulting Mn3C12N12H12 sheet can exhibit strong ferromagnetism with a Curie temperature of 450 K. The enhanced ferromagnetism is due to two main factors: the reduced lattice constant and nitrogen is more effective in mediating magnetic couplings through p–d exchange interactions. Furthermore, it is also confirmed that the Mn3C12N12H12 sheet is kinetically and thermally stable, and displays half metallicity. |
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| Keywords: | density functional calculations magnetic properties manganese nanostructures transition metals |
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