First-principles study of the electric, magnetic, and orbital structure in perovskite ScMnO₃

Abstract

The crystal structure and three-dimensional alternating complementary orbital ordering of perovskite ScMnO3.

Prediction of low-Z collinear and noncollinear antiferromagnetic compounds having momentum-dependent spin splitting even without spin-orbit coupling

“…d) and (e) show the calculated band structures of ScMnO3 on high symmetry kpaths of its Brillouin zone (shown in Figure8(c)). The bands show a quasi-direct gap of approximately 0.8 eV at Γ when SOC is off which is smaller to the calculated value of 2.5 eV reported in Ref [62]…”

Rare-earth-containing perovskite nanomaterials: design, synthesis, properties and applications

“…43,75,76 In addition, some articles reported the theoretical calculation results and experimental data to support the possibilities of incorporating RE elements into perovskite crystal structures. 77,78 It is worth mentioning that Eu has been identified that acts the redox shuttle in the perovskite to selectively oxidize Pb 0 and reduce I 0 defects for the long-term stability of perovskites. 9 Based on the previous reports and theories, researchers can rationally design various RE-doped multifunctional perovskite materials.…”

A first-principles study on the phase stability and physical properties of a B-site ordered Nd2CrFeO6 double perovskite

“…[47] It should be noted that Fe/Cr spin magnetic moments increase while average induced magnetic moment in O atoms decrease from 0.09 μ B to 0.07 μ B with increasing U indicating the attenuation of the strength of the magnetic exchange coupling via Fe-O-Cr interactions for larger U. [58] However, ΔE between FM and AFM spin orders decreases as U increases. For U <6 eV, G-AFM arrangement of Cr and Fe spins are energetically favorable while for larger U values (>6 eV) FM order become the lowest energy state.…”