Correlation-induced anomalies and extreme sensitivity in fcc-PU1

Chen, Shao-ping

doi:10.1080/14786430902791755

Title: Correlation-induced anomalies and extreme sensitivity in fcc-PU1

Journal Article · Thu Jan 01 00:00:00 EST 2009 · Philosophical Magazine (2003, Print)

DOI:https://doi.org/10.1080/14786430902791755· OSTI ID:956441

Chen, Shao-ping ^[1]

Los Alamos National Laboratory

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.

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Research Organization:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC52-06NA25396

OSTI ID:: 956441

Report Number(s):: LA-UR-09-01035; LA-UR-09-1035; ISSN 1478-6433; TRN: US201013%%164

Journal Information:: Philosophical Magazine (2003, Print), Vol. 89, Issue 22; ISSN 1478-6435

Country of Publication:: United States

Language:: English

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