Issue 13, 2012

The first-principles treatment of the electron-correlation and spin–orbital effects in uranium mononitride nuclear fuels

Abstract

The DFT+U calculations were employed in a detailed study of the strong electron correlation effects in a promising nuclear fuel—uranium mononitride (UN). A simple method for solving the multiple minima problem in DFT+U simulations and insure obtaining the correct ground state is suggested and applied. The crucial role of spin–orbit interactions in reproduction of the U atom total magnetic moment is demonstrated. Basic material properties (the lattice constants, the spin- and total magnetic moments on U atoms, the magnetic ordering, and the density of states) were calculated varying the Hubbard U-parameter. By varying the tetragonal unit cell distortion, the meta-stable states have been carefully identified and analyzed. The difference in the magnetic and structural properties obtained for the meta-stable and ground states is discussed. The optimal effective Hubbard parameter Ueff = 1.85 eV reproduces correctly the UN anti-ferromagnetic ordering, and only slightly overestimates the experimental total magnetic moment of the U atom and the unit cell volume.

Graphical abstract: The first-principles treatment of the electron-correlation and spin–orbital effects in uranium mononitride nuclear fuels

Supplementary files

Article information

Article type
Paper
Submitted
16 Dec 2011
Accepted
09 Feb 2012
First published
09 Feb 2012

Phys. Chem. Chem. Phys., 2012,14, 4482-4490

The first-principles treatment of the electron-correlation and spin–orbital effects in uranium mononitride nuclear fuels

D. Gryaznov, E. Heifets and E. Kotomin, Phys. Chem. Chem. Phys., 2012, 14, 4482 DOI: 10.1039/C2CP40297A

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements