FIRST PRINCIPLES STUDY OF STRUCTURAL STABILITY, ELECTRONIC AND MECHANICAL PROPERTIES OF LITHIUM DOPED CALCIUM HYDRIDES AS SUPERCONDUCTORS

Abstract

Alkaline earth metal with Hydrogen-rich compounds hold promise as high-temperature superconductors under high pressures. Recent theoretical hydride structures on achieving high-pressure superconductivity are composed mainly of H₂ fragments. Through a systematic investigation of Ca hydrides with different hydrogen contents within both theoretical and experimental methods has become a major research area. In this work we used Density functional theory (DFT) coupled with some Quantum and classical theories to investigate the structural, Mechanical, electronic and superconducting properties of single Lithium atom doped CaH₃ (Ca_1-xLi_xH₃). Our results show that both pure and Li doped are mechanically stable at 0 pressure with anisotropic structure. In terms of electronic properties both compounds show a metallic nature. Our theoretical calculated   are 1.18 K and 2.06 K for CaH₃ and Ca_1-xLi_xH₃ respectively at 0Gpa, indicating that even calcium hydride with H₃ can possibly be a superconductor.