Elastic constants, phonon density of states, and thermal properties of UO2

Mahdi Sanati, Robert C Albers, Turab Lookman, Avadh Saxena

Research output: Contribution to journalArticle

Abstract

The elastic properties and phonon density of states of UO2 have been studied by first-principles spin-polarized electronic-structure calculations in both the local density approximation (LDA) and the generalized-gradient approximation (GGA) for the experimentally determined antiferromagnetic spin configuration. Calculations have also been done both with and without Hubbard corrections (LDA + U and GGA + U). The elastic properties and phonon density of states are in very good agreement with experimental measurements when the Hubbard correction is included. The elastic constants and low-frequency (acoustic mode) phonons are in reasonably good agreement with experiment for all the different calculations. However, when Hubbard corrections are not included, the high-frequency phonons are pushed to lower frequencies and the optical phonons are significantly underestimated. The melting temperature is approximated by using an empirical equation, which uses elastic constants as input parameter
Original languageEnglish
Pages (from-to)014116
JournalPhysical Review B
StatePublished - Jul 29 2011

Fingerprint Dive into the research topics of 'Elastic constants, phonon density of states, and thermal properties of UO2'. Together they form a unique fingerprint.

  • Cite this