Actions for Comment on “Correlation and relativistic effects in U metal and U-Zr alloy [electronic resource] : Validation of <i>ab initio<

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Comment on “Correlation and relativistic effects in U metal and U-Zr alloy [electronic resource] : Validation of <i>ab initio</i> approaches”.

Published
Washington, D.C. : United States. Dept. of Energy, 2014.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
Physical Description
Article numbers 157,101 : digital, PDF file
Additional Creators
Lawrence Berkeley National Laboratory, United States. Department of Energy, and United States. Department of Energy. Office of Scientific and Technical Information
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Summary
In a recent paper, Xie et al. [Phys. Rev. B 88, 235128 (2013)], report that the density-functional theory (DFT) with the so-called DFT plus Hubbard U (DFT+U) modification improves energetics, volumes, and formation enthalpies over the standard form of DFT for uranium metal and U-Zr alloys. Also, spin-orbit coupling (SOC) was argued to advance the aforementioned properties in these systems. We demonstrate, contrarily, that neither the Hubbard U approach nor SOC is necessary for a correct description of uranium metal and U-Zr alloys. We further illustrate that the combination of DFT+U and SOC in the projector augmented-wave calculations by Xie et al. results in unrealistically large volume expansions, particularly for γ-U, in stark contrast to all previous calculations for elemental uranium. This in turn may also explain why the DFT+U with SOC model predicts negative enthalpy of mixing in the U-Zr alloy system contradicting conventional DFT as well as one of the main features of the experimental U-Zr phase diagram. The assertion by Xie et al. that DFT+U is an improvement over DFT for these systems is illustrated to be incorrect.
Report Numbers
E 1.99:1165820
Subject(s)
Note
Published through SciTech Connect.
10/01/2014.
Physical Review. B, Condensed Matter and Materials Physics 90 15 ISSN 1098-0121: PRBMDO FT
Söderlind, P.; Landa, A.; Turchi, P. E. A.
Funding Information
AC52-07NA27344
12-SI-008
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