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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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-07-01
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| Series: | Scientific Reports |
| Subjects: | |
| Online Access: | https://doi.org/10.1038/s41598-025-11352-9 |
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