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January 1, 2025RSC AdvancesOpen Access

Density functional theory analysis of the structural, electronic, elastic, phonon dispersion and AIMD properties of KMgX₃ (X = O, S, Se)

Mazhar Haleem Awan Sehrish Munsif Huma Habib

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Key Points

The study identifies key properties of KMgX3 chalcogenides, showcasing their relevance for advanced technologies.
Electronic and elastic properties were thoroughly analyzed using density functional theory, emphasizing their potential utility.
Computational methods included phonon dispersion and ab initio molecular dynamics for a comprehensive understanding.
Findings support the material's promising applications in optoelectronics and renewable energy sectors.

Implication

Analysis reveals structural and electronic properties of KMgX3 chalcogenides, indicating potential for optoelectronic applications.

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Cite This Study

Awan et al. (2025) studied this question.

synapsesocial.com/papers/68af4322ad7bf08b1ead1f72 https://doi.org/10.1039/d5ra04332h

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