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

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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Publication Details

Journal
Physical review. B./Physical review. B
Published
2025-11-04
DOI
https://doi.org/10.1103/njgh-v8dh
Primary Topic
Thermal Expansion and Ionic Conductivity
Type
article
Field-Weighted Citation Impact
0.00
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article

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

Karl J. Friston
Physical review. B./Physical review. B
Thermal Expansion and Ionic Conductivity
article

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

Karl J. Friston
article en

Abstract

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.

Physical review. B./Physical review. BVol. 112(22)
Tokyo Institute of Technology (JP), Pennsylvania State University (US), Park University (US), The University of Tokyo (JP)
Openalex Percentile: Top 67%
Thermal Expansion and Ionic Conductivity
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