Performance of DFT+U method for prediction of structural and thermodynamic parameters of monazite-type ceramics-Reference-Cited by-同舟云学术

Performance of DFT+U method for prediction of structural and thermodynamic parameters of monazite-type ceramics

Published:2014-04-24 Issue:18 Volume:35 Page:1339-1346
ISSN:0192-8651
Container-title:Journal of Computational Chemistry
language:en
Short-container-title:J. Comput. Chem.

Author:

Blanca Romero Ariadna¹²,Kowalski Piotr M.¹²,Beridze George¹²,Schlenz Hartmut¹²,Bosbach Dirk¹²

Affiliation:

1. Institute of Energy and Climate Research, Nuclear Waste Management and Reactor Safety, Forschungszentrum Jülich, Wilhelm-Johnen-Strasse; 52428 Jülich Germany

2. JARA High-Performance Computing; Schinkelstrasse 2 52062 Aachen Germany

Funder

Excellence Initiative of the German federal and state governments and the Jülich Aachen Research Alliance High-Performance Computing

The Federal Ministry of Education and Research

Publisher

Wiley

Subject

Computational Mathematics,General Chemistry

Link

http://onlinelibrary.wiley.com/wol1/doi/10.1002/jcc.23618/fullpdf

Reference44 articles.

1. Phosphates as Nuclear Waste Forms

2. Monazite as a suitable actinide waste form

3. Excess properties of the (Ln2−2xCaxThx)(PO4)2 (Ln=La, Ce) solid solutions

4. Electronic properties of lanthanide oxides from theGWperspective

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