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On the limitations of the DFT+U approach to energetics of actinides

Bajaj, Saurabh and Sevik, Cem and Çağin, Tahir and Garay, Andres and Turchi, P.E.A. and Arróyave, Raymundo (2012) On the limitations of the DFT+U approach to energetics of actinides. Computational Materials Science, 59 . pp. 48-56. ISSN 0927-0256. http://resolver.caltech.edu/CaltechAUTHORS:20120511-134220017

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Abstract

Scalar-relativistic density functional theory calculations are performed on three phases of Np within the framework of LSDA+U approach. Material properties examined include lattice parameters, atomic volumes, bulk modulus, magnetic moments, and cohesive energies. Dependence of these properties as a function of the Hubbard-type Coulomb U parameter is investigated, and it is observed that beyond the optimized value at which resulting properties compare well with experimental data, calculations suggest anomalously large changes in volumes supplemented by magnetic transitions. Several reasons that may have caused these instabilities in our calculations are discussed, and which should be considered by those resorting to DFT+U techniques for predicting phase stability in actinides and their alloys.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/j.commatsci.2012.02.023 DOIArticle
http://www.sciencedirect.com/science/article/pii/S0927025612000997PublisherArticle
ORCID:
AuthorORCID
Bajaj, Saurabh0000-0003-0216-9697
Çağin, Tahir0000-0002-3665-0932
Additional Information:© 2012 Elsevier B.V. Received 16 October 2011. Revised 13 February 2012. Accepted 15 February 2012. Available online 17 March 2012. This work has been performed under the auspices of the US DOE by the Lawrence Livermore National Laboratory under contract No. DE-AC52–07NA27344. The authors acknowledge the Texas A & M Supercomputing Facility (http://sc.tamu.edu/), the Chemical Engineering Cluster at Texas A&M University, as well as the Texas Advanced Computing Center (TACC) at The University of Texas at Austin for providing computing resources useful in conducting the research reported in this work.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-AC52–07NA27344
Subject Keywords:Density functional theory; LSDA plus U; Hubbard-type Coulomb U parameter; Phase stability
Record Number:CaltechAUTHORS:20120511-134220017
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:20120511-134220017
Official Citation:Saurabh Bajaj, Cem Sevik, Tahir Cagin, Andres Garay, P.E.A. Turchi, Raymundo Arróyave, On the limitations of the DFT+U approach to energetics of actinides, Computational Materials Science, Volume 59, June 2012, Pages 48-56, ISSN 0927-0256, 10.1016/j.commatsci.2012.02.023.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:31439
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:14 May 2012 16:35
Last Modified:20 Apr 2017 17:36

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