Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

Abstract

The particle swarm optimization algorithm and density functional theory (DFT) are extensively performed to determine the structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) in the pressure range of 0 to 100 GPa. Two novel high-pressure structures of LaP and LaAs are first reported here. It is found that LaX (X = P, As) undergo a phase transition from NaCl-type structure (Fm3m) to CsCl-type structure (P4/mmm) at 19.04 GPa and 17.22 GPa, respectively. With the elevation of the pressure, C2/m-LaP and Imma-LaAs are the most stable structures up to 70.08 GPa and 85.53 GPa, respectively. Finally, the analysis of the elastic constants and hardness confirms that the C2/m-LaP possesses hardness values up to 23.24 GPa due to the strong covalent P–P bonding and ionic La–P bonding, indicating that it is a potential hard material.