First-principles study of elastic properties of CeO2, ThO2 and PoO2
2006 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 18, no 42, 9615-9624 p.Article in journal (Refereed) Published
Using first-principles density functional calculations, the structural and elastic properties of fluorite type oxides CeO2, ThO2 and PoO2 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 CeO2 and ThO2. For PoO2 this is the first quantitative theoretical prediction of the ground state properties, and it still awaits experimental confirmation. The calculations find PoO2 to be a semiconductor with an indirect band gap and elastic constants similar in magnitude to those of CeO2 and ThO2.
Place, publisher, year, edition, pages
2006. Vol. 18, no 42, 9615-9624 p.
x-ray-absorption, induced phase-transformation, electronic-structure, fluorite structure, debye temperature, thermal-expansion, bulk modulus, doped ceria, ab-initio, pressure
IdentifiersURN: urn:nbn:se:kth:diva-16066DOI: 10.1088/0953-8984/18/42/008ISI: 000241278000011ScopusID: 2-s2.0-33750575222OAI: oai:DiVA.org:kth-16066DiVA: diva2:334108
QC 201005252010-08-052010-08-05Bibliographically approved