The Influence of Potassium Substitution on the Structural and Electronic Properties of Na2S: Ab Initio Analysis

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Published: Apr 8, 2025
DOI: https://doi.org/10.12693/APhysPolA.147.229
Keywords:
density functional theory (DFT), electronic structure, substitution defect

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K.M. Gruszka
Faculty of Computer Science and Artificial Intelligence, Department of Computer Science, Czestochowa University of Technology, Dąbrowskiego 73, 42-201 Częstochowa, Poland
S. Berski
Faculty of Computer Science and Artificial Intelligence, Department of Computer Science, Czestochowa University of Technology, Dąbrowskiego 73, 42-201 Częstochowa, Poland

Abstract

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. 

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How to Cite
[1]
K. Gruszka and S. Berski, “The Influence of Potassium Substitution on the Structural and Electronic Properties of Na2S: Ab Initio Analysis”, Acta Phys. Pol. A, vol. 147, no. 3, p. 229, Apr. 2025, doi: 10.12693/APhysPolA.147.229.
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Vol. 147 No. 3 (2025): Proceedings of "Applications of Physics in Mechanical and Material Engineering" (APMME 2024)
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This work is licensed under a Creative Commons Attribution 4.0 International License.

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