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arXiv · 0812.4294

Re-examination of half-metallic ferromagnetism for doped LaMnO3 in quasiparticle self-consistent $GW$ method

Takao Kotani·Hiori Kino
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Abstract

We apply the quasiparicle self-consistent $GW$ (\qsgw) method to a cubic virtual-crystal alloy La$_{1-x}$Ba$_x$MnO$_3$ %(LBMO) as a theoretical representative for colossal magnetoresistive perovskite manganites. The \qsgw\ predicts it as a fully-polarized half-metallic ferromagnet for a wide range of $x$ and lattice constant. Calculated density of states and dielectric functions are consistent with experiments. In contrast, the energies of calculated spin wave are very low in comparison with experiments. This is affected neither by rhombohedral deformation nor the intrinsic deficiency in the \qsgw method. Thus we ends up with a conjecture that phonons related to the Jahn-Teller distortion should hybridize with spin waves more strongly than people thought until now.

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Takao Kotani, Hiori Kino. 2009-05-21. Re-examination of half-metallic ferromagnetism for doped LaMnO3 in quasiparticle self-consistent $GW$ method. https://doi.org/10.1088/0953-8984%2F21%2F26%2F266002

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