Ab Initio Study of Structural, Thermal Stability and Electronic Properties of LiRuPO4 Compound: A Storage Energy Application

In this paper, we investigated the structural, electronic, and thermal stability of the LiRuPO4 compound. We applied the ab-into-density functional to conduct all our calculations. We used gradient generalized approximation with Hubbard correction implemented in the CASTEP (Cambridge Serial Total Energy Package) code. Results indicate that LRP crystallizes in the orthorhombic structure after phonons and thermal stability analysis. LRP is a semiconductor with an indirect gap after analysis of band structure curves within electronic properties and an energy gap of 2,18 eV. LiRuPO4 will be an effective alternative to LiFePO4 in storage energy applications such as electric batteries in vehicle fabrication technology.