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

Blanca Romero, Ariadna; Kowalski, Piotr M; Beridze, George; Schlenz, Hartmut; Bosbach, Dirk

Blanca Romero, Ariadna; Kowalski, Piotr M; Beridze, George; Schlenz, Hartmut; Bosbach, Dirk.

Blanca Romero A; Institute of Energy and Climate Research, Nuclear Waste Management and Reactor Safety, Forschungszentrum Jülich, Wilhelm-Johnen-Strasse, 52428, Jülich, Germany; JARA High-Performance Computing, Schinkelstrasse 2, 52062, Aachen, Germany.

J Comput Chem ; 35(18): 1339-46, 2014 Jul 05.

Article en En | MEDLINE | ID: mdl-24760757

Palabras clave

ab initio calculations; computational chemistry; density functional calculations; lanthanides; solid-state reactions

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Texto completo: 1 Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Año: 2014 Tipo del documento: Article

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Texto completo: 1 Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Año: 2014 Tipo del documento: Article