2014
DOI: 10.48550/arxiv.1405.4591
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Electronic Structures, Magnetism, and Phonon Spectra in the Metallic Cubic Perovskite BaOsO3

Myung-Chul Jung,
K. -W. Lee

Abstract: By using ab initio calculations, we investigated a cubic perovskite BaOsO3 and a few related compounds that have been synthesized recently and formally have a metallic d 4 configuration. In BaOsO3, which shows obvious three-dimensional fermiology, a nonmagnetism is induced by a large spin-orbit coupling (SOC), which is precisely equal to an exchange splitting ∼0.4 eV of the t2g manifold. However, the inclusion of on-site Coulomb repulsion as small as U c ≈1.2 eV, only 1/3 of the t2g bandwidth, leads to the eme… Show more

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