Fig. 5 | npj Computational Materials

Fig. 5

From: High-throughput prediction of the ground-state collinear magnetic order of inorganic materials using Density Functional Theory

Fig. 5

Left, the magnetic ordering workflow implemented in the atomate code. Right, a specific example of the ordering algorithm applied to a single example material, LaMnO3, for two illustrative ordering strategies (in this case, just ferromagnetic and antiferromagnetic strategies). The input structure is color-coded with La in green, O in red, and Mn in purple (inside O octahedra). For clarity, for the magnetically ordered crystals, the La atoms are hidden, O are in white, and up (down) spin Mn atoms are color-coded as red (blue) respectively

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