Journal
HIGH PRESSURE RESEARCH
Volume 22, Issue 2, Pages 471-474Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/08957950212818
Keywords
high pressure; phase transition; actinide dioxides; transition pressure; bulk modulus
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Actinide dioxides (ThO2, UO2, Pu-2 etc.) compounds have the CaF2-type structure at ambient pressure and temperature. Under high pressure, they exist in the PbCl2-type structure, belonging to space group Pnma [1]. We have studied crystal structures under high pressure in actinide dioxides by means of first-principles self-consistent total-energy calculations with the non-local Perdew, Burke and Ernzerhof (PBE) exchange correlation using the full-potential linear-muffin-tin-orbital (FPLMTO) method. The atomic equilibrium volume, bulk modulus and transition pressure for actinide dioxides were calculated, covering the full pressure range for which the mentioned experiments have been done [2].
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