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

IF 2.3 3区物理与天体物理 Q2 PHYSICS, MULTIDISCIPLINARY

Physics Letters A Pub Date : 2025-03-10 DOI:10.1016/j.physleta.2025.130429

Akbar Abbas , Saad Tariq , Hussain J. Alathlawi , Fadiyah Antar Makin , Areej Al bahir , M. Musa Saad H․-E․

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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.

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来源期刊

Physics Letters A 物理-物理：综合

CiteScore

5.10

自引率

3.80%

发文量

493

审稿时长

30 days

期刊介绍： Physics Letters A offers an exciting publication outlet for novel and frontier physics. It encourages the submission of new research on: condensed matter physics, theoretical physics, nonlinear science, statistical physics, mathematical and computational physics, general and cross-disciplinary physics (including foundations), atomic, molecular and cluster physics, plasma and fluid physics, optical physics, biological physics and nanoscience. No articles on High Energy and Nuclear Physics are published in Physics Letters A. The journal''s high standard and wide dissemination ensures a broad readership amongst the physics community. Rapid publication times and flexible length restrictions give Physics Letters A the edge over other journals in the field.