The Influence of Potassium Substitution on the Structural and Electronic Properties of Na2S: Ab Initio Analysis |
| K.M. Gruszka, S. Berski
Faculty of Computer Science and Artificial Intelligence, Department of Computer Science, Czestochowa University of Technology, Dąbrowskiego 73, 42-201 Częstochowa, Poland |
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| This paper presents the study of the influence of potassium substitution on the structural and electronic properties of Na2S using the density functional theory methodology implemented in the Quantum ESPRESSO package. The focus is on the analysis of the structural stability and changes in the density of electronic states distribution due to the introduction of potassium. The results indicate that the presence of potassium in the Na2S lattice can lead to significant changes in both the structural and electronic properties of the material, affecting its conductivity and potential applications in energy storage devices. |
DOI:10.12693/APhysPolA.147.229 topics: density functional theory (DFT), electronic structure, substitution defect |