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

Abstract

The structural behavior 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 3̄ m crystal symmetry persists throughout this pressure range. Electronic structure 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. The calculations reveal that CsCdF3 is an indirect-gap insulator under ambient conditions, with the gap increasing under pressure. © 2010 The American Physical Society.