Structural predictions and phonon-mediated superconductivity in platinum hydride under low pressure: Insight from first-principles calculations

Abstract

Prioritizing the exploration of superconductivity (SC) is paramount, given that it constitutes one of the most intriguing and consequential phenomenon within the realm of condensed matter physics. Our study aim is to elucidate the metallic state of platinum hydrides, a critical step in predicting its superconducting behavior. In this study, we utilize first-principles calculations combined with an evolutionary algorithm to explore the thermodynamically stable configurations of platinum hydrides under low-pressure conditions. Our results reveal several thermodynamically stable phases that have not been previously reported, specifically PtH and PtH. To assess the potential for SC within these materials, our examination unveils that PtH demonstrates a of 14.7K, whereas PtH attains 19.5K at a pressure of 10GPa. Following the solution of the Allen–Dynes modified McMillan equation, we gain insight into a substantial rise in the overall electron–phonon coupling parameter linked to a relatively modest cutoff frequency, as indicated by a bandwidth function. Our discoveries imply that PtH and PtH, exhibiting SC at lower pressures that are experimentally reachable, merit synthesis and subsequent measurement of their superconducting properties in a laboratory environment.