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| 001 | 867543 | ||
| 005 | 20210130003753.0 | ||
| 024 | 7 | _ | |a 10.1039/C9SC03816G |2 doi |
| 024 | 7 | _ | |a 2041-6520 |2 ISSN |
| 024 | 7 | _ | |a 2041-6539 |2 ISSN |
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| 037 | _ | _ | |a FZJ-2019-06166 |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Zhang, Li-Chuan |0 P:(DE-Juel1)174385 |b 0 |
| 245 | _ | _ | |a Two-dimensional magnetic metal–organic frameworks with the Shastry-Sutherland lattice |
| 260 | _ | _ | |a Cambridge |c 2019 |b RSC |
| 336 | 7 | _ | |a article |2 DRIVER |
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| 520 | _ | _ | |a Inspired by the successful synthesis of Fe/Cu-5,5′-bis(4-pyridyl)(2,2′-bipirimidine) (PBP), a family of two-dimensional (2D) metal–organic frameworks (MOFs) with the Shastry-Sutherland lattice, i.e., transition metal (TM)-PBP (TM = Cr, Mn, Fe, Co, Ni, Cu, Zn) has been systematically investigated by means of first-principles density functional theory calculations and Monte Carlo simulations. Mn-PBP is discovered to be the first ferromagnetic 2D MOF with the Shastry-Sutherland lattice and the Curie temperature is predicted to be about 105 K, while Fe-PBP, TM-PBP (TM = Cr, Co, Ni) and TM-PBP (TM = Cu, Zn) are found to be stripe-order antiferromagnetic, magnetic-dimerized and nonmagnetic, respectively. The electronic structure calculations reveal that TM-PBP MOFs are semiconductors with band gaps ranging from 0.12 eV to 0.85 eV, which could be easily modulated by various methods. Particularly, Mn-PBP would exhibit half-metallic behavior under compressive strain or appropriate electron/hole doping and a Mn-PBP based spintronic device has been proposed. This study not only improves the understanding of the geometric, electronic and magnetic properties of the 2D TM-PBP MOF family, but also provides a novel spin lattice playground for the research of 2D magnetic systems, which has diverse modulating possibilities and rich potential applications. |
| 536 | _ | _ | |a 142 - Controlling Spin-Based Phenomena (POF3-142) |0 G:(DE-HGF)POF3-142 |c POF3-142 |f POF III |x 0 |
| 536 | _ | _ | |a 143 - Controlling Configuration-Based Phenomena (POF3-143) |0 G:(DE-HGF)POF3-143 |c POF3-143 |f POF III |x 1 |
| 588 | _ | _ | |a Dataset connected to CrossRef |
| 700 | 1 | _ | |a Zhang, Lizhi |0 0000-0001-9838-8178 |b 1 |
| 700 | 1 | _ | |a Qin, Guangzhao |0 0000-0001-6770-1096 |b 2 |
| 700 | 1 | _ | |a Zheng, Qing-Rong |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Hu, Ming |0 P:(DE-HGF)0 |b 4 |
| 700 | 1 | _ | |a Yan, Qing-Bo |0 P:(DE-HGF)0 |b 5 |e Corresponding author |
| 700 | 1 | _ | |a Su, Gang |0 P:(DE-HGF)0 |b 6 |e Corresponding author |
| 773 | _ | _ | |a 10.1039/C9SC03816G |g Vol. 10, no. 44, p. 10381 - 10387 |0 PERI:(DE-600)2559110-1 |n 44 |p 10381 - 10387 |t Chemical science |v 10 |y 2019 |x 2041-6539 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/867543/files/c9sc03816g.pdf |y OpenAccess |
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