2006/10/05 by V. Kanchana, V Kanchana, G. Vaitheeswaran +5
Chemistry · Earth and Planetary Sciences · Materials Science · #High-pressure geophysics and materials #Nuclear Materials and Properties #Radioactive element chemistry and processing
paper · doi:10.1088/0953-8984/18/42/008
openalex publication_date 2006/10/05 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/30
Using first-principles density functional calculations, the structural and elastic properties of fluorite type oxides CeO 2 , ThO 2 and PoO 2 were studied by means of the full-potential linear muffin-tin orbital method. Calculations were performed within the local density approximation (LDA) as well as generalized gradient approximation (GGA) to the exchange correlation potential. The calculated equilibrium lattice constants and bulk moduli are in good agreement with the experimental results, as are the computed elastic constants for CeO 2 and ThO 2 . For PoO 2 this is the first quantitative theoretical prediction of the ground state properties, and it still awaits experimental confirmation. The calculations find PoO 2 to be a semiconductor with an indirect band gap and elastic constants similar in magnitude to those of CeO 2 and ThO 2 .