High-pressure structural study of fluoro-perovskiteCsCdF3up to 60 GPa: A combined experimental and theoretical study

Abstract

The structural behaviour of CsCdF 3 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 P m3m 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, CsCdF 3 is an indirect gap insulator with the gap increasing under pressure.

The Effect of Ionising Radiation on the Luminescence Properties of Fluoroperovskites

“…Assuming that the optical transitions across the band gap were direct, the high-energy linear absorption component was extrapolated to the energy axis to yield a band gap energy of ε g = 5.8 eV (214 nm), in close agreement with the previously determined value[86]. Band structure calculations for pure CsCdF 3 produce band gap energies ranging from ~4.2 eV to ~7 eV[89,135], also in agreement. The calculations also predicted the existence of indirect band gaps at lower energies -however, the probabilities of indirect optical transitions are significantly lower than…”

“…RbMgF 3 has approximate lattice parameters a = 5.83 Å, b = 5.83 Å, c = 14.20 Å and space group P6 3 /mmc [88]. CsCdF 3 has approximate lattice parameter a = 4.47 Å and space group Pm 3m [89].…”

“…CsCdF 3 is a cubic fluoroperovskite with lattice parameter a = 4.47 Å [89]. All CdF 6 octahedra are equivalent and hence a single Mn 2+ site was expected.…”

Effect of pressure on the order–disorder phase transitions of B cations in AB′1/2 B′′1/2O3 perovskites

“…For additional literature relating to the supporting information, see Aguado et al (2008), Vaitheeswaran et al (2010), Martin et al (2006), Jones (1979), Zhou et al (2011), Yakovlev et al (2009Yakovlev et al ( ), Å sbrink et al (1993 and Rousseau et al (1974).…”

Opto-Electronic Investigation of Rubidium Based Fluoro-Perovskite for Low Birefringent Lens Materials

“…Particularly RbHgF3 is a superior choice for the high-class lens materials because it does not suffer with birefringence, which can make design of lenses problematic [2][3][4][5][6][7][8][9][10]. Comprehensive experimental studies are available on their interesting structural properties which is being confirmed that under consideration compound crystallizes in cubic structure and it do not unveil any phase transition under varies pressure and temperature [11][12].…”