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arXiv · 0905.3988

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

G. Vaitheeswaran·V. Kanchana·Ravhi. S. Kumar·A. L. Cornelius·M. F. Nicol·A. Svane·N. E. Christensen·O. Eriksson
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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.

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G. Vaitheeswaran, V. Kanchana, Ravhi. S. Kumar, A. L. Cornelius, M. F. Nicol, A. Svane, N. E. Christensen, O. Eriksson. 2009-05-25. High pressure structural study of fluoro perovskite CsCdF3 upto 60 GPa: A combined experimental and theoretical study. https://doi.org/10.1103/physrevb.81.075105

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