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

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.

References in corpus (2)

• Linear-response theory and lattice dynamics: a muffin-tin orbital approach
• High-pressure structural, elastic and electronic properties of the scintillator host material, KMgF_3

Cited by in corpus (4)

• Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF 3 , CsCaF 3 and BaLiF 3
• Incipient geometric lattice instability of cubic fluoroperovskites
• Effect of pressure on the order-disorder phase transitions of $B$-cations in $A{B}_{1/2}^{\prime }{B}_{1/2}^{\prime \prime }$O${}_3$ perovskites
• Structural phase transitions and magnetic superexchange in MIAgIIF3 perovskites at high pressure