First-principles study for low-spin LaCoO$_{3}$ with structurally consistent Hubbard $U$

ORAL

Abstract

We use the local density approximation + Hubbard $U$ (LDA+$U$) method to calculate the structural and electronic properties of low-spin LaCoO$_{3}$. The Hubbard $U$ is obtained by first principles and consistent with each fully-optimized atomic structure at different pressures. With structurally consistent $U$, the fully-optimized atomic structure agrees with experimental data better than the calculations with fixed or vanishing $U$. A discussion on how the Hubbard $U$ affects the electronic and atomic structure of LaCoO$_{3}$ is also given.

*This work was supported primarily by the MRSEC Program of the National Science Foundation under Award Number DMR-0212302 and DMR-0819885, and supported partially by the NSF/ITR program through the University of Texas (ITAMIT).

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Authors

  • Han Hsu

    • Chemical Engineering and Materials Science, University of Minnesota

  • Koichiro Umemoto

    • Chemical Engineering and Materials Science, University of Minnesota

  • Matteo Cococcioni

    • Department of Chemical Engineering and Materials Science, University of Minnesota, Minneapolis, USA
    • Chemical Engineering and Materials Science Department, University of Minnesota, Minneapolis, MN 55455, USA
    • Chemical Engineering and Materials Science, University of Minnesota

  • Renata Wentzcovitch

    • Chemical Engineering and Materials Science, University of Minnesota