Abstract
We present the specific heat, magnetization, optical spectroscopy measurements and the firstprinciple calculations on the Weberite structure Ca2Os2O7 single crystal/polycrystalline sample. The Ca2Os2O7 shows a Curie-Weiss nature at high temperature and goes into a ferrimagnetic insulating state at 327 K on cooling. A \lambda-like peak is observed at 327 K in the specific heat implying a second-order phase transition. The vanishing electronic specific heat at low temperature suggests a full energy gap. At high temperature above the transition, small amount of itinerant carriers with short life time \tau are observed, which is gapped at 20 K with a direct gap of 0:24 eV . Our first principle calculations indicate that the anti-ferromagnetic (AFM) correlation with intermediate Coulomb repulsion U could effectively split Os(4b) t2g bands and push them away from Fermi level(EF). On the other hand, a non-collinear magnetic interaction is needed to push the Os(4c) bands away from EF, which could be induced by Os(4c)-Os(4c) frustration. Therefore, AFM correlation, Coulomb repulsion U and non-collinear interaction all play important roles for the insulating ground state in Ca2Os2O7.
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