Composition and structural characteristics of compressed alkaline earth metal hydrides

Abstract

The metallization of alkaline earth metal hydrides offers a way to achieve near-room temperature superconductivity. In order to explore the metallization mechanism of these hydrides under pressure, a detailed understanding of the property changes of alkaline earth metal hydrides is required. Based on first-principles calculations, we have systematically investigated the dihydrides (XH₂, X = Be, Mg, Ca, Sr, Ba) and tetrahydrides (XH₄, X = Mg, Ca, Sr, Ba) of alkaline earth metals, respectively. By applying external pressure, we show that the structures of these alkaline earth metal hydrides undergo a series of phase transitions. Moreover, we investigate how the size of the bandgap decreases and eventually closes and reveal the role of electronegativity of metal elements in the critical pressure of hydride metallization. Remarkably, the hydrogen units (H₆ or H₈) formed in XH₄ can accelerate the metallization process. The increase of the energy level difference in hydrogen units promotes the electroacoustic coupling effect, which is conducive to realization of high superconducting transition temperature (T_c). Our theoretical findings identify MgH₄-I4/mmm as having potential to be a high-temperature superconductor and provide unusual ideas for the search of unknown high-temperature superconducting materials.