High-pressure computational analysis of CsCdF₃: Structural stability, electronic transitions, and thermodynamic properties

Abstract

This study investigates the structural, mechanical, thermal, and electronic properties of CsCdF₃ using the FP-LAPW method within the WIEN2k code. Employing Density Functional Theory (DFT), we analyze CsCdF₃ under pressures up to 40 GPa. Structural stability is confirmed through geometry optimization, phonon stability and the Goldschmidt tolerance factor, while electronic properties are analyzed using the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential. The electronic properties reveal a semiconductor behavior at low pressure, transitioning to an insulating state with an indirect band gap under high pressure. Mechanical stability is verified, with elastic properties such as Bulk Modulus, Young's Modulus, and Poisson's Ratio evaluated. The material exhibits superplasticity, machinability, and anisotropic hardness. Thermal analysis shows the Debye temperature rising to ≈606 K at 40 GPa, while the melting temperature reaches ≈3305 K. CsCdF₃’s wide bandgap, high melting point, and non-magnetic nature make it suitable for shielding magnetic devices under high-pressure conditions.