- Research Article
- 10.1103/njgh-v8dh
Reply to “Comment on ‘Thermal expansion and phase stability of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>B</mml:mi> <mml:msub> <mml:mi mathvariant="normal">F</mml:mi> <mml:mn>3</mml:mn> </mml:msub> </mml:mrow> </mml:math> ( <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mml:mrow> <mml:mi>B</mml:mi> <mml:mo>=</mml:mo> <mml:mi>Sc</mml:mi> </mml:mrow> </mml:math> , Y, La, Al, Ga, In) from first principles’ ”
- Nov 04, 2025
- Physical review. B./Physical review. B
- Hiroki Koiso + 5 more +5
We calculate the renewed phonon bands and mode-Gr\"uneisen parameters for the $Pm\overline{3}m$ phases of $B{\mathrm{F}}_{3}$ ($B=\mathrm{Sc}$, Y, La, Al, Ga, In) including the nonanalytical term correction, as well as the mode-Gr\"uneisen parameters for the $R\overline{3}c$ phase of $\mathrm{Sc}{\mathrm{F}}_{3}$ 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 $R\overline{3}c$ phase of $\mathrm{Sc}{\mathrm{F}}_{3}$ cannot be solely explained by the less negative Gr\"uneisen parameters of the $Pm\overline{3}m$ phase of $\mathrm{Sc}{\mathrm{F}}_{3}$. We denote that we did not claim that the NTE behavior of $\mathrm{Sc}{\mathrm{F}}_{3}$ is not well understood, and the most important point of our original paper is that we have explained the dynamical stability of the cubic $\mathrm{Sc}{\mathrm{F}}_{3}$ by the group theoretical analyses of the electronic and phonon band structures.
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