Pressure-induced structural phase transition and electronic properties of RESb (RE = Ho, Er and Tm) compounds: ab initio calculations

Abstract

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

Keywords:

• electronic band structure
• electronic properties
• phase transitions
• high pressure

Acknowledgments

The authors are grateful to UGC-(SAP) for financial assistance. SPS is grateful to CSIR and MPCST for partial financial support. PKJ acknowledges the award of associateship by TWAS and local hospitality by the Institute of Theoretical Physics, CAS, Beijing, China.