The electronic structures and magnetic properties of mixed-valence Fe-based metal-organic VNU-15 frameworks: a theoretical study from linear response DFT+U calculations.

ABSTRACT: The crystal symmetries, electronic structures, and magnetic properties of metal-organic VNU-15 frameworks (VNU = Vietnam National University) were investigated using density functional calculations (DFT) with an on-site Coulomb repulsion approximation, U _eff, of 4.30 eV, determined via the linear response method. Two different orientations of dimethylammonium (DMA⁺) cations in VNU-15 were investigated. Antiferromagnetic configurations were predicted to be the ground states, with Fe ions in high-spin states for both phases. Furthermore, VNU-15 had intrinsic semiconductor electronic behavior with a small band gap of about 1.20 eV. The change in the orientation of DMA⁺ led to changes in the dispersion of the band structure, the band gap, and the

SUBMITTER: Dang DT 

PROVIDER: S-EPMC9056818 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature