Komsilp Kotmool

Abstract We theoretically investigate the structural stability, electronic property, and superconductivity of the hydrogen-rich compound Li\(_{2}\)CuH\(_{6}\) in its face-centered cubic phase. First-principles calculations show that Li\(_{2}\)CuH\(_{6}\) is thermodynamically metastable at ambient pressure but dynamically stable. Moreover, ab initio molecular dynamics (AIMD) simulation at 300 K further confirms that Li\(_{2}\)CuH\(_{6}\) remains structurally intact without decomposition.

Abstract Investigating novel materials under high pressure presents a challenge in condensed matter physics.

Enhanced NH₃ and NO Sensing Performance of Ti₃C₂O₂ MXene by Biaxial Strain: Insights from First-Principles Calculations In this study, we investigate the adsorption properties of CO, NH₃, and NO gases on Ti₃C₂O₂ MXene surfaces through density functional theory (DFT) calculations.