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

ABSTRACT: Perovskite ScMnO₃ has been synthesized under high temperature and high pressure. The magnetic ordering of this compound was proposed to be in the E-AFM state in previous theoretical research. Such magnetic ordering would lead the Mn³⁺ ions to be off-centered in the MnO₆ octahedra; however, this is not detected experimentally. To address this issue, we systematically investigate the magnetic, orbital, and electric structures of perovskite ScMnO₃ with first-principles calculations. It is found that its magnetic ground state is G-AFM and the magnetic ordering can explain the puzzle very well. Moreover, there is an unreported three-dimensional alternating cooperative orbital ordering in perovskite ScMnO₃. The antiferromagnetic coupling bet

SUBMITTER: Song G 

PROVIDER: S-EPMC9059741 | biostudies-literature | 2019 Jan

REPOSITORIES: biostudies-literature