First Principles Study of Electronic, Vibrational, Elastic, and Thermodynamic Properties of Sc‐X (X = P, S, Se) Compounds

First Principles Study of Electronic, Vibrational, Elastic, and Thermodynamic Properties of Sc‐X (X = P, S, Se) Compounds

ABSTRACT The available literature on Sc‐X (X = P, S, Se) compounds was comprehensively reviewed which revealed the unavailability of temperature‐dependent mechanical and thermodynamic properties of the materials to date. In this regard, the mixing properties of the compounds were investigated on the...

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Main Authors: S. K. Yadav, S. Dahal, R. Khadka, B. Guragain, P. Pokharel, P. Oli, D. Adhikari
Format: Article
Language:English
Published: Wiley 2025-01-01
Series:Engineering Reports
Subjects:
acoustic mode
DFT
dynamic stability
mechanical properties
scandium pnictides
vibrational free energy
Online Access:https://doi.org/10.1002/eng2.13115
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https://doi.org/10.1002/eng2.13115

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