Total DOS and PDOS of Cu, Fe, and O atoms contributions in (a), (b) G-type AFM, and (c), (d) FIM configurations in LaCu3Fe4O12 calculated by the GGA and GGA + U (U Cu = 5 eV and U Fe = 4 eV), respectively. There are two kinds of Fe ions in G-type AFM due to its AFM structure and their spin-polarized DOS are completely opposite. However, only one Fe ion is analyzed for simplicity. The Fermi level is aligned to zero and indicated by a vertical dashed line.
PDOS plots of (a), (d) Cu 3 d, (b), (e) Fe 3d, and (c), (f) O 2p orbitals for the G-type AFM (upper) and FIM (lower) configurations of LaCu3Fe4O12 calculated by the GGA + U. The Fermi level is aligned to zero and indicated by a vertical dashed line.
Three-dimensional charge density difference plots for (a) G-type AFM and (b) FIM configurations of LaCu3Fe4O12 calculated using GGA + U. The spin-down electrons are indicated in blue, while the spin-up electrons in red.
Calculated total magnetic (M total) per formula unit and magnetic moments of Cu (M Cu) and Fe (M Fe) ions (in μB) for the G-type AFM at 100 K and the FIM at 450 K of LaCu3Fe4O12. The calculations are conducted using the GGA + U with the U ranges from 0.0 to 7.0 eV for Cu and from 0.0 to 5.0 eV for Fe. The band gap (E g) (in eV) and the relative energy for ΔE (in meV per formula unit) between the G-type AFM and FIM (with the FIM as an energy reference) are given for the G-type AFM. The electronic ground state (GS) for the FIM is also listed.
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