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Title: | Investigation of structural, electronic and magnetic properties of breathing metal-organic framework MIL-47(Mn): a first principles approach | Authors: | Hosseini, M VANPOUCKE, Danny E.P. Giannozzi, P Berahman, M Hadipour, N |
Issue Date: | 2020 | Publisher: | ROYAL SOC CHEMISTRY | Source: | RSC Advances, 10 (8), p. 4786-4794 | Abstract: | The structural, electronic and magnetic properties of the MIL-47(Mn) metal-organic framework are investigated using first principles calculations. We find that the large-pore structure is the ground state of this material. We show that upon transition from the large-pore to the narrow-pore structure, the magnetic ground-state configuration changes from antiferromagnetic to ferromagnetic, consistent with the computed values of the intra-chain coupling constant. Furthermore, the antiferromagnetic and ferromagnetic configuration phases have intrinsically different electronic behavior: the former is semiconducting, the latter is a metal or half-metal. The change of electronic properties during breathing posits MIL-47(Mn) as a good candidate for sensing and other applications. Our calculated electronic band structure for MIL-47(Mn) presents a combination of flat dispersionless and strongly dispersive regions in the valence and conduction bands, indicative of quasi-1D electronic behavior. The spin coupling constants are obtained by mapping the total energies onto a spin Hamiltonian. The inter-chain coupling is found to be at least one order of magnitude smaller than the intra-chain coupling for both large and narrow pores. Interestingly, the intra-chain coupling changes sign and becomes five times stronger going from the large pore to the narrow pore structure. As such MIL-47(Mn) could provide unique opportunities for tunable low-dimensional magnetism in transition metal oxide systems. | Document URI: | http://hdl.handle.net/1942/31100 | ISSN: | 2046-2069 | e-ISSN: | 2046-2069 | DOI: | 10.1039/c9ra09196c | ISI #: | WOS:000516549000059 | Rights: | The Royal Society of Chemistry 2020. Open Access, Creative commons | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2021 |
Appears in Collections: | Research publications |
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VanpouckeMohammadreza_MIL47Mn.pdf | Published version | 1.16 MB | Adobe PDF | View/Open |
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