(Color online) Crystal structure of LaMn3Cr4O12.
FIG. 2. (Color online) Band structures for LaMn3Cr4O12 with (a) GGA and (b) GGA+U (UMn = 4.0 eV, UCr = 3.0 eV): left panel minority spin, right panel majority spin. The horizontal short dash line denotes the Fermi energy level. The middle panel is the total density of states (solid line) and density of states projected on Cr1-3d (short dash line), Cr2-3d (dash dot dot line), Mn1-3d (dot line), and Mn2-3d (dash dot line).
(Color online) The orbital-decomposed density of states for LaMn3Cr4O12 with (a) GGA and (b) GGA+U (UMn = 4.0 eV, UCr = 3.0 eV). Mn_d’ indicates dz2, dx2-y2, dxz, and dyz orbitals. The vertical short dash line denotes the Fermi energy level.
Comparison between GGA optimized crystal structure parameters and those obtained through diffraction experiments.
Calculated total energy differences (relative to the GAFM/GAFM configuration) per formula unit (f.u.) and magnetic moments of Mn and Cr and the total magnetic moment per formula unit from GGA and GGA + U (UMn = 4.0 eV, UCr = 3.0 eV) results.
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