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Spin-orbital frustration in molybdenum pyrochlores<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>A</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math>Mo<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>O<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>7</mml:mn></mml:msub></mml:math>(<mml:math xmlns:mml="http://www…
Electronic and magnetic properties of molybdenum pyrochlores A2Mo2O7 are studied by the fully relativistic density-functional theory plus on-site repulsion (U) method, with focusing on the spin-glass insulating material Y2Mo2O7. We find that the system exhibits peculiar competition in energy between different magnetic states in the large-U insulating region. The magnetic …