High pressure structural study of fluoro perovskite CsCdF3 upto 60 GPa: A combined experimental and theoretical study

TL;DR

This study combines experimental high-pressure X-ray diffraction and theoretical calculations to investigate the structural stability and electronic properties of CsCdF3 up to 60 GPa, revealing persistent cubic symmetry and increasing band gap.

Contribution

It provides the first comprehensive experimental and theoretical analysis of CsCdF3's structural and electronic behavior under high pressure, confirming cubic symmetry and pressure-induced band gap widening.

Findings

Cubic $Pmar{3}m$ symmetry persists up to 60 GPa

Calculated properties agree with experimental data

Band gap increases with pressure

Abstract

The structural behaviour of CsCdF3 under pressure is investigated by means of theory and experiment. High-pressure powder x-ray diffraction experiments were performed up to a maximum pressure of 60 GPa using synchrotron radiation. The cubic $Pm\bar{3}m$ crystal symmetry persists throughout this pressure range. Theoretical calculations were carried out using the full-potential linear muffin-tin orbital method within the local density approximation and the generalized gradient approximation for exchange and correlation effects. The calculated ground state properties -- the equilibrium lattice constant, bulk modulus and elastic constants -- are in good agreement with experimental results. Under ambient conditions, CsCdF3 is an indirect gap insulator with the gap increasing under pressure.