Abstract
Exploring superconducting materials stands as a pivotal pursuit in condensed matter physics, particularly, the investigation of superconductivity in two-dimensional metal hydrides is of paramount importance due to its intriguing nature. Our study focuses on elucidating the metallic state of van der Waals layered TM-H (TM = Ti, Zr, Hf) compounds, a key factor in predicting their superconducting (SC) characteristics. Leveraging an evolutionary algorithm rooted in density functional theory, we predicted the structures of hydrides, including Ti2H2, Ti2H4, Zr2H2, Zr2H4, Zr2H5, Hf2H2, Hf2H4, Hf2H5, and determined their energetically stable structures. Along with exploring the potential for SC, we conducted a comprehensive examination of relevant electronic properties. A significant aspect addressed was the influence of anharmonic phonon properties in determining the stochastic self-consistent harmonic approximation. These findings underscore the pivotal role of anharmonicity in determining the SC of two-dimensional metal hydrides.
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