First-principles stabilization of an unconventional collinear magnetic ordering in distorted manganites

Abstract

First-principles calculations have been performed for different collinear magnetic orderings in orthorhombic manganites, such as HoMnO3, TbMnO3 and YMnO3, showing large GdFeO3-like distortions. Our results suggest that the AFM-E type ordering, experimentally observed in HoMnO3 and recently proposed from model hamiltonian studies as a potentially novel phase, is indeed the magnetic ground state. Its stability is strongly connected with octahedral distortions and points to the relevance of structural more than chemical effects. The calculated exchange constants, extracted from a Heisenberg model used to fit the first-principles total energies, show that the ferromagnetic in-plane nearest-neighbour coupling is reduced compared to less-distorted manganites, such as LaMnO3. In parallel, the antiferromagnetic next-nearest-neighbour coupling along planar Mn-O-O-Mn paths in highly-distorted manganites plays a relevant role in the stabilization of the AFM-E spin configuration. In agreement with experiments, the density of states shows that this phase is insulating with an indirect band-gap of about 0.5 eV.

12 pages, 3 figures, To be published on Phys. Rev. B

References in corpus (6)

• Magnetic inversion symmetry breaking and ferroelectricity in TbMnO3
• Distorted Perovskite with e_g^1 Configuration as a Frustrated Spin System
• Implementation of the LDA+U method using the full potential linearized augmented plane wave basis
• Interplay between orbital ordering and lattice distortions in LaMnO3, YVO3, and YTiO3
• Ground state and excited state properties of LaMnO${}_3$ from full-potential calculation
• Unveiling New Magnetic Phases of Undoped and Doped Manganites

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