First-principles study of electronic structure and insulating properties of uranium and plutonium dioxides / Ryzhkov M. V.,Kupryazhkin A. Ya. // JOURNAL OF NUCLEAR MATERIALS. - 2009. - V. 384, l. 3. - P. 226-230.

ISSN/EISSN:

0022-3115 / нет данных

Type:

Article

Abstract:

First-principles density functional theory calculations were carried out to investigate the electronic structure and the degree of 5f states localization of the Mott-Hubbard type insulators UO(2) and PuO(2). We used the fully relativistic cluster discrete variational method (RDV) with the local exchange-correlation potential. The energies of one-electron transition between occupied and vacant 5 f(5/2) states of neighboring actinide atoms were evaluated on the base of the ground state and the excited state calculations. It is found that in UO(2) and PuO(2) the energy difference between 5 f(5/2) levels of nearest metal sites in the lattice are close to 1.0 eV and 0.9 eV. despite the results of conventional band structure approach predicting that both oxides are good conductors. (C) 2008 Elsevier B.V. All rights reserved.

Author keywords:

MOLECULES; SOLIDS; OXIDES; ATOMS; MODEL

DOI:

10.1016/j.jnucmat.2008.11.011

Web of Science ID:

ISI:000263986700004

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	FEB 28
Publisher	ELSEVIER SCIENCE BV
Address	PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS
Language	English
Keywords-Plus	MOLECULES; SOLIDS; OXIDES; ATOMS; MODEL
Research-Areas	Materials Science; Nuclear Science \& Technology
Web-of-Science-Categories	Materials Science, Multidisciplinary; Nuclear Science \& Technology
Author-Email	ryz@ihim.uran.ru
Funding-Acknowledgement	Russian Foundation for Basic Research {[}06-08-00808]
Funding-Text	This work was supported by the Russian Foundation for Basic Research, Grant 06-08-00808.
Number-of-Cited-References	24
Usage-Count-Last-180-days	1
Usage-Count-Since-2013	7
Journal-ISO	J. Nucl. Mater.
Doc-Delivery-Number	416DX