<p>Very recently, Parosh et al. [<CitationRef CitationID="CR1">1</CitationRef>] report a theoretical results on many physical properties of NaBaX<sub>3</sub> (X = Cl, Br, and I) perovskite materials. Our examination of the paper [<CitationRef CitationID="CR1">1</CitationRef>] shows that some data are not calculated correctly, especially these of the longitudinal (<i>v</i><sub><i>l</i></sub>), transverse (<i>v</i><sub><i>t</i></sub>) and mean (<i>v</i><sub><i>m</i></sub>) sound velocities, Debye temperature (<i>θ</i><sub><i>D</i></sub>), and minimum thermal conductivity (<i>k</i><sub><i>min</i></sub>). Furthermore, some other inaccuracies have been found, notably: the expression of the formula used to calculate the Debye temperature (<i>θ</i><sub><i>D</i></sub>), in the trend of <i>θ</i><sub><i>D</i></sub> as a function of temperature, and in the Dulong–Petit limit for the heat capacity <i>C</i><sub><i>V</i></sub>. In this paper, we purpose to correct the expression of the formula used to calculate <i>θ</i><sub><i>D</i></sub>, as well as to correct the values of <i>v</i><sub><i>l</i></sub>, <i>v</i><sub><i>t</i></sub>, <i>v</i><sub><i>m</i></sub>, <i>θ</i><sub><i>D</i></sub>, and <i>k</i><sub><i>min</i></sub> for NaBaX<sub>3</sub> (X = Cl, Br, and I) compounds, using the lattice constants (<i>a</i>) and the elastic constants (<i>C</i><sub><i>ij</i></sub>) obtained by Parosh et al. [<CitationRef CitationID="CR1">1</CitationRef>].</p>

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Comment on “Investigation of physical properties of NaBaX3 (X = Cl, Br, and I) cubic perovskites using first-principles density-functional theory” [Braz. J. Phys. 55 (2025) 207]

  • Nadhira Bioud

摘要

Very recently, Parosh et al. [1] report a theoretical results on many physical properties of NaBaX3 (X = Cl, Br, and I) perovskite materials. Our examination of the paper [1] shows that some data are not calculated correctly, especially these of the longitudinal (vl), transverse (vt) and mean (vm) sound velocities, Debye temperature (θD), and minimum thermal conductivity (kmin). Furthermore, some other inaccuracies have been found, notably: the expression of the formula used to calculate the Debye temperature (θD), in the trend of θD as a function of temperature, and in the Dulong–Petit limit for the heat capacity CV. In this paper, we purpose to correct the expression of the formula used to calculate θD, as well as to correct the values of vl, vt, vm, θD, and kmin for NaBaX3 (X = Cl, Br, and I) compounds, using the lattice constants (a) and the elastic constants (Cij) obtained by Parosh et al. [1].