Pressure-Induced Structural Phase Transition in RESb Compounds: ab initio Calculations

摘要

The structural phase transition at high pressure of heavy rare earth monoantimonides (RESb; RE velence Ho, Er and Tm) compounds have been studies theoretically using self-consistent tight binding linear muffin tin orbital method. These compound show metallic behavior under ambient condition and undergo a structural phase transition from B_(1) to B_(2) phase at high pressure. We predict a structural phase transition in the pressure range of 30.0 to 35.0 GPa. Apart form this, the ground state properties like lattice parameter and bulk modulas are calculated and compared with the available theoretical and experimental results.