Cationic substitution, dynamical stability, thermal stability, electronic and thermoelectric properties in 2D dialkali metal monoxides via DFT and ML approach

Cationic substitution, dynamical stability, thermal stability, electronic and thermoelectric properties in 2D dialkali metal monoxides via DFT and ML approach

Abstract Using the WIEN2k software, Density Functional Theory (DFT) was applied to analyse the impact of cationic substitution on the physical features of the 1T-K2O monolayer. Phonon dispersion analysis confirmed dynamical stability, Ab-initio Molecular Dynamics (AIMD) simulations validated thermal...

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Bibliographic Details
Main Authors: S. Chellaiya, Thomas Rueshwin, R. D. Eithiraj
Format: Article
Language:English
Published: Nature Portfolio 2025-07-01
Series:Scientific Reports
Subjects:
MD simulation
Density functional theory
2D materials
Alkali-metal oxides
Waste heat recovery
Machine learning
Online Access:https://doi.org/10.1038/s41598-025-11352-9
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https://doi.org/10.1038/s41598-025-11352-9

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