Physics – Condensed Matter – Materials Science
Scientific paper
2009-05-25
Phys. Rev. B 81, 075105 (2010)
Physics
Condensed Matter
Materials Science
Scientific paper
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.
Christensen Niels E.
Cornelius Andrew L.
Eriksson Olle
Kanchana V.
Kumar Ravhi. S.
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