Investigation of structural, electronic and magnetic properties of breathing metal-organic framework MIL-47(Mn): a first principles approach

Mohammadreza Hosseini, Danny E. P. Vanpoucke, Paolo Giannozzi, Masoud Berahman, Nasser Hadipour*

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

5 Citations (Web of Science)

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.

Original languageEnglish
Pages (from-to)4786-4794
Number of pages9
JournalRSC Advances
Volume10
Issue number8
DOIs
Publication statusPublished - 28 Jan 2020

Keywords

  • EXTENDING HIRSHFELD-I
  • PHASE ADSORPTION
  • SEPARATION
  • CRYSTAL
  • MIL-53
  • CO2
  • MN
  • TRANSITION
  • DIVERSITY
  • CHEMISTRY

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