Structural optimization at finite temperature based on anharmonic phonon theory

ORAL

Abstract

We develop a theory of ab-initio structural optimization at finite temperature based on the self-consistent phonon (SCP) theory[1], which nonperturbatively considers the anharmonic effect. We implement the theory to the ALAMODE package[2,3], which is an open-source package of anharmonic phonon calculation. By applying our method, we successfully calculate the structural transition of BaTiO3, a prototypical ferroelectric material. Our method makes it possible to efficiently compute the structure of materials at finite temperature in a deterministic way. We expect that the method is effective in investigating a wide range of materials with multiple competing structures.

[1] D. J. Hooton. Phil. Mag. 3.25 (1958)

[2] T. Tadano, S. Tsuneyuki PRB 92.054301 (2015)

[3] Y. Oba, et al. PRMat 3.033601 (2019)

*This work was supported by a Grant-in-Aid for Scientific Research (No. 19H05825 and No. 21K03424), ``Program for Promoting Researches on the Supercomputer Fugaku'' (Project ID: hp200132) from MEXT.

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Presenters

  • Ryota Masuki

    • Univ of Tokyo

Authors

  • Ryota Masuki

    • Univ of Tokyo

  • Takuya Nomoto

    • Department of Applied Physics, University of Tokyo
    • Univ of Tokyo

  • Ryotaro Arita

    • Univ of Tokyo, RIKEN CEMS
    • RIKEN

  • Terumasa Tadano

    • CMSM NIMS
    • Spintronic Materials, National Institute for Materials Science, Tsukuba 305-0047, Japan
    • National Institute for Materials Science