First-principles derivation of elastic interaction between Jahn-Teller centers in crystals via static lattice Green's functions

ORAL

Abstract

Jahn-Teller (JT) systems with strong and intermediate vibronic coupling are described in terms of local JT active vibrational modes. In JT crystals, the elastic interaction of these modes at different JT centers plays a crucial role, for instance, in determining critical temperature of structural phase transitions. Despite their importance, the parameters of elastic interaction between JT centers have not been accessed yet by first-principles calculations. In this presentation, we describe a first-principles methodology for the calculation of elastic interaction parameters between local JT active modes of different JT centers in crystals. The method is based on the static lattice Green’s functions [1] which are obtained from the calculated phonon spectrum and polarization vectors of all phonon modes. As an example, the application of this methodology to the calculation of elastic coupling parameters in double perovskites, A2BB’O6, based on heavy transition metals (B’=Os, Re, Ta, W), will be presented.

[1]. Z. Huang, M. D. Albaqami, T. Sato, N. Iwahara and L. F. Chibotaru, Phys. Rev. B 103(13), 134102 (2021)

* Z.H. acknowledges the financial support of the research projects A-800079-00-00 and A-8000017-00-00 of the National University of Singapore. N.I. acknowledges the Grant-in-Aid for Scientific Research (Grant No. 22K03507) from the Japan Society for the Promotion of Science.The computational resources and services used in this work were provided by the VSC (Flemish Supercomputer Center) funded by the Research Foundation - Flanders (FWO) and the Flemish Government - department EWI.

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Publication: Z. Huang, N. Iwahara and L. F. Chibotaru, First-principles derivation of elastic interaction between Jahn-Teller centers in crystals via static lattice Green's functions, in preparation (2023)

Presenters

  • Zhishuo Huang

    Department of Chemistry, National University of Singapore, Block S8 Level 3, 3 Science Drive 3, 117543, Singapore, Department of Chemistry, National University of Singapore, Block S8 Level 3, 3 Science Drive 3, Singapore 117543, Singapore

Authors

  • Zhishuo Huang

    Department of Chemistry, National University of Singapore, Block S8 Level 3, 3 Science Drive 3, 117543, Singapore, Department of Chemistry, National University of Singapore, Block S8 Level 3, 3 Science Drive 3, Singapore 117543, Singapore

  • Naoya Iwahara

    Chiba University, Graduate School of Engineering, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba 263-8522, Japan

  • Liviu Cibotaru

    Theory of Nanomaterials Group, KU Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium