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

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.

References in corpus (7)

• Half-metallic ferromagnets: From band structure to many-body effects
• Quasiparticle self-consistent $GW$ method; a basis for the independent-particle approximation
• Screened Coulomb interaction in the maximally localized Wannier basis
• GW method applied to localized 4f electron systems
• Spin wave dispersion based on the quasiparticle self-consistent $GW$ method: NiO, MnO and $\alpha$-MnAs
• The band structure and Fermi surface of La${}_{0.6}$Sr${}_{0.4}$MnO${}_3$ thin films studied by in-situ angle-resolved photoemission spectroscopy
• Spin waves throughout the Brillouin zone and magnetic exchange coupling in ferromagnetic metallic manganites La${}_{1-x}$Ca${}_x$MnO${}_3$ ($x=0.25,0.30$)