Symmetry-breaking 60 degrees-spin order in the A-site-ordered perovskite LaMn3V4O12

Article

关键词: INITIO MOLECULAR-DYNAMICS;    TOTAL-ENERGY CALCULATIONS;    AUGMENTED-WAVE METHOD;    WEAK FERROMAGNETISM;    BASIS-SET;    DIFFRACTION;    MAGNETISM;    METALS;   

DOI  :  10.1103/PhysRevB.90.214405

来源: SCIE

【 摘 要 】

The magnetism of the A-site-ordered perovskite LaMn3V4O12 is studied comprehensively by means of neutron powder diffraction experiments and theoretical calculations. Magnetic neutron diffraction results show that a rhombohedral 60 degrees spin structure emerges on the cubic lattice below a 44-K Neel transition. Ab initio electronic structure calculations confirm that high-spin Mn2+ moments are localized while V 3d-band states are itinerant, and that the noncollinear 60 degrees spin structure is more stable than collinear ferromagnetic or G-type antiferromagnetic alternatives. Effective Heisenberg model calculations reveal that the appearance of such a nontrivial spin structure can be attributed to significant next-nearest-neighbor and third-nearest-neighbor magnetic interactions.

【 授权许可】

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