High-pressure structural study of fluoro-perovskite CsCdF3 up to 60 GPa: A combined experimental and theoretical study
2010 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 81, no 7, 075105- p.Article in journal (Refereed) Published
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 (3) over barm 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.
Place, publisher, year, edition, pages
2010. Vol. 81, no 7, 075105- p.
IdentifiersURN: urn:nbn:se:uu:diva-137124DOI: 10.1103/PhysRevB.81.075105ISI: 000274998200034OAI: oai:DiVA.org:uu-137124DiVA: diva2:377888