Description: We have used GGA + U density functional theory to study the effects of correlation on the properties offcc-Pu. We found that the structural and elastic properties offcc-Pu are highly sensitive to the Hubbard U parameter. Within an interval of 0.1 eV ofthe U parameter, the equilibrium lattice constants offcc-Pu can change from 0.44 to 0.47 nm. While the bulk modulus can drop by a factor of5 to 10. The pressure derivative, dB/dp, ofthe bulk modulus can rise dramatically from 5 to 16 and then drop to a negative value before recovering to a more normal value. These observations are partially supported by existing experiments and the prediction of a negative dB/dp needs to be tested in future experiments.
Date: January 1, 2009
Creator: Chen, Shao-ping
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