GGA + U studies of the early actinide mononitrides and dinitrides

Show simple item record Obodo, K.O. (Kingsley Onyebuchi) Chetty, Nithaya 2014-02-28T11:42:38Z 2014-02-28T11:42:38Z 2013
dc.description.abstract We present a detailed comparative study of the electronic and mechanical properties of the early actinide mononitrides and dinitrides within the framework of the Perdew–Burke–Ernzerhof generalized gradient approximation (GGA [PBE]) and GGA + U implementations of density functional theory with the inclusion of spin–orbit coupling. The dependence of selected observables of these materials on the effective U parameter is investigated in detail. The properties include the lattice constant, bulk modulus, charge density distribution, hybridization of the atomic orbitals, energy of formation and the lattice dynamics. The inclusion of the Hubbard U parameter results in a proper description of the 5f electrons, and is subsequently used in the determination of the structural and electronic properties of these compounds. The mononitrides and dinitrides of the early actinides are metallic except for UN2, which is a semiconductor. These actinide nitrides are non-magnetic with the exception of UN, NpN, PuN, NpN2 and PuN2 that are magnetic systems with orbital-dependent magnetic moments oriented in the z-axis. We observed that ThN2 is elastically unstable to isotropic pressure. We discovered that UN2 is thermodynamically unstable, but may be stabilized by N vacancy formation. en
dc.description.librarian hb2014 en
dc.description.librarian ai2014
dc.description.sponsorship University of Pretoria en
dc.description.uri en
dc.identifier.citation Obodo, KO & Chetty, N 2013, 'GGA + U studies of the early actinide mononitrides and dinitrides', Journal of Nuclear Materials, vol. 442, no. 1-3, pp. 235-244. en
dc.identifier.issn 0022-3115 (print)
dc.identifier.issn 1873-4820 (online)
dc.identifier.other 10.1016/j.jnucmat.2013.08.040
dc.language.iso en en
dc.publisher Elsevier en
dc.rights © 2013 Elsevier B.V. All rights reserved. Notice : this is the author’s version of a work that was accepted for publication in Journal of Nuclear Materials. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Journal of Nuclear Materials, vol. 442, no. 1-3, pp. 235-244. 2013. doi : 10.1016/j.jnucmat.2013.08.040 en
dc.subject GGA + U studies en
dc.subject Actinide mononitrides en
dc.subject Dinitrides en
dc.subject.lcsh Actinide elements en
dc.subject.lcsh Nitrides en
dc.subject.lcsh Uranium compounds en
dc.subject.lcsh Density functionals en
dc.title GGA + U studies of the early actinide mononitrides and dinitrides en
dc.type Postprint Article en

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