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    Reply to “Comment on ‘Thermal expansion and phase stability of BF3 (B=Sc, Y, La, Al, Ga, In) from first principles’ ”

    Hiroki Koiso1,*, Suguru Yoshida2,†, Takayuki Nagai3, Toshihiro Isobe1,*, Akira Nakajima1,*, and Yasuhide Mochizuki1,*,‡

    • *Present address: Department of Materials Science and Engineering, School of Materials and Chemical Technology, Institute of Science Tokyo, Meguro-ku 152–8550, Japan.
    • †Present address: Department of Energy and Hydrocarbon Chemistry, Kyoto University, Kyoto 615–8510, Japan.
    • ‡Contact author: mochizuki.yasuhide@mct.isct.ac.jp

    Phys. Rev. B 112, 226102 – Published 12 December, 2025

    DOI: https://doi.org/10.1103/njgh-v8dh

    Abstract

    We calculate the renewed phonon bands and mode-Grüneisen parameters for the Pm3¯m phases of BF3 (B=Sc, Y, La, Al, Ga, In) including the nonanalytical term correction, as well as the mode-Grüneisen parameters for the R3¯c phase of ScF3 under hydrostatic pressure derived from the six different types of strains, all of which are based on the comments by Dove and Phillips [Phys. Rev. B (2025)]. As a result, we show that there is no significant change in the discussion given in our original publication [Phys. Rev. B 110, 064104 (2024)]. However, we acknowledge that the disappearance of the negative thermal expansion (NTE) behavior in the R3¯c phase of ScF3 cannot be solely explained by the less negative Grüneisen parameters of the Pm3¯m phase of ScF3. We denote that we did not claim that the NTE behavior of ScF3 is not well understood, and the most important point of our original paper is that we have explained the dynamical stability of the cubic ScF3 by the group theoretical analyses of the electronic and phonon band structures.

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    Original Article

    Thermal expansion and phase stability of BF3 (B=Sc, Y, La, Al, Ga, In) from first principles

    Hiroki Koiso, Suguru Yoshida, Takayuki Nagai, Toshihiro Isobe, Akira Nakajima, and Yasuhide Mochizuki
    Phys. Rev. B 110, 064104 (2024)

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