Comment on J. A. Abraham et al.; “theoretical calculations of structural, electronic, optical, elastic, and thermal properties of YX₃ (X = In, Sn, Tl, and Pb) compounds based on density functional theory” [J. Materials Science 50 (2015) 542–554, DOI.10.1007/s10853-014-8610-8]

期刊论文
发表日期：

2025年9月2日

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Dheerendra Singh Yadav,
Pooja Yadav

摘要

In the present work, we comment on theoretical evidence reported by J A Abraham et al.; Journal of Materials Science 50 (2015) 542–554, which claims to have presented in structural, electronic, optical, elastic, and thermal properties of YIn₃, YSn₃, YTl₃, and YPb₃ intermetallic compounds. After reading their work deeply, we are not satisfied their calculations, and found some imperfections in their theoretical evidence of mass densities for cubic AuCu₃-type structured solids. The anisotropic sound velocities and Debye temperature of these compounds are also affected due to the dependency upon their densities. On removing the numerical mistakes in such parameters, we reviewed all data again by employing the accurate formulas on the basis of structural and elastic parameters obtained in the work reported by Abraham et al. (J Mater Sci 50:542–554, 2015).

Comment on J. A. Abraham et al.; “theoretical calculations of structural, electronic, optical, elastic, and thermal properties of YX3 (X = In, Sn, Tl, and Pb) compounds based on density functional theory” [J. Materials Science 50 (2015) 542–554, DOI.10.1007/s10853-014-8610-8]

摘要

Comment on J. A. Abraham et al.; “theoretical calculations of structural, electronic, optical, elastic, and thermal properties of YX₃ (X = In, Sn, Tl, and Pb) compounds based on density functional theory” [J. Materials Science 50 (2015) 542–554, DOI.10.1007/s10853-014-8610-8]