All-electron density functional theory calculations of the zero-pressure properties of plutonium dioxide

Boettger, Jonathan C.; Ray, Asok K.
July 2000
AIP Conference Proceedings;2000, Vol. 532 Issue 1, p422
Academic Journal
The fluorite structure light-actinide dioxides, uranium dioxide and plutonium dioxide, are both known to be prototypical Mott-Hubbard insulators, with band gaps produced by strong Coulomb correlation effects that are not adequately accounted for in traditional density functional theory (DFT) calculations. Indeed, DFT electronic structure calculations for these two actinide dioxides have been shown to incorrectly predict metallic behavior. The highly-correlated electron effects exhibited by the actinide dioxides, combined with the large relativistic effects (including spin-orbit coupling) expected for any actinide compound, provide an extreme challenge for electronic structure theorists. For this reason, few fully-self-consistent DFT calculations have been carried out for the actinide dioxides, in general, and only one for plutonium dioxide. In that calculation, the troublesome 5f electrons were treated as core electrons, and spin-orbit coupling was ignored. © 2000 American Institute of Physics.


Related Articles

  • Semiclassical Description of Shell Effects in Atomic Clusters. Shpatakovskaya, G. V. // Journal of Experimental & Theoretical Physics;Jul2000, Vol. 91 Issue 1, p76 

    The density functional method for a system of electrons in an external field is applied to derive an expression for the correction to the free energy for a small change in electron density. This expression is used for a semiclassical description of shell effects in atomic clusters at both zero...

  • A new chemical concept: Shape chemical potentials. Chan, Garnet Kin-Lic; Handy, Nicholas C. // Journal of Chemical Physics;10/15/1998, Vol. 109 Issue 15, p6287 

    Examines shape chemical potential within the density functional formalism. Importance for describing electron withdrawing ability of density fragments; Connection of shape connection potential with Sanderson's principle; Discussion of shape chemical concept for chemical features.

  • A density functional study of the electronic structure of sodalite. Thomson, Kendall T.; Wentzcovitch, Renata M. // Journal of Chemical Physics;5/22/1998, Vol. 108 Issue 20, p8584 

    Presents the density functional study of the electronic structure of sodalite. Effects of aluminum-substitution and cation compensation; Location of the extra-framework atoms; Comparison between substituted and unsubstituted frameworks.

  • Electronic structure and magnetic coupling in sodium electro sodalite: All-electron density functional calculations. Windiks, René; Sauer, Joachim // Journal of Chemical Physics;10/1/2000, Vol. 113 Issue 13 

    Spin density functional calculations employing the full potential linearized augmented plane wave method (FLAPW) are performed on the periodic structure of sodium electro sodalite. The density functional adopted (PW91) includes gradient corrections for exchange and correlation. A body-centered...

  • Electronic structure of body-centered lattice fullerides. Saito, Susumu; Umemoto, Koichiro // AIP Conference Proceedings;2000, Vol. 544 Issue 1, p14 

    We study the electronic structure of body-centered lattice fullerides in the framework of the density-functional theory. The body-centered orthorhombic Cs[sub 4]C[sub 60], which is an isostructural material of the superconducting Ba[sub 4]C[sub 60], is found to have two holes in the t[sub 1u]...

  • Publisher's Note: 'Density functional theory and experimental study of the electronic structure and transport properties of La, V, Nb, and Ta doped SrTiO3' [J. Appl. Phys. 113, 013701 (2013)]. Baniecki, J. D.; Ishii, M.; Aso, H.; Kurihara, K.; Ricinschi, Dan // Journal of Applied Physics;Jan2013, Vol. 113 Issue 4, p049901 

    A correction to the article "'Density Functional Theory and Experimental Study of the Electronic Structure and Transport Properties of La, V, Nb, and Ta doped SrTiO3" that was published in a January 2013 issue is presented.

  • The Localized and Itinerant Nature of 5f Electrons in Pu and Pu Compounds. Joyce, J. J.; Wills, J. M.; Durakiewicz, T.; Butterfield, M. T.; Guziewicz, E.; Sarrao, J. L.; Morales, L. A.; Moore, D. P.; Arko, A. J. // AIP Conference Proceedings;2003, Vol. 673 Issue 1, p152 

    We report the electronic structure of Pu metal and several Pu compounds including materials with magnetic (PuSb[sub2], Pu[sub2]RhGa[sup8]) and superconducting (PuCoGa[sub5]) transitions. The materials are experimentally determined by photoelectron spectroscopy and computationally by the...

  • Photoemission and Electronic Structure of UCoGa5 and PuCoGa5. Butterfield, M. T.; Durakiewicz, T.; Guziewicz, E.; Joyce, J. J.; Moore, D. P.; Arko, A. J.; Morales, L. A.; Wills, J. M.; Sarrao, J. L.; Pagliuso, P. G.; Moreno, N. M.; Olson, C. G. // AIP Conference Proceedings;2003, Vol. 673 Issue 1, p139 

    Uranium compounds exhibit a great variety of phenomena such as Pauli paramagnetism, quadrupolar and magnetic ordering, heavy fermion, and unconventional superconductivity. It is considered that these behaviors are closely related to the crystal structure, correlation among f-electrons, and the...

  • Atom-resolved electronic spectra for Alq[sub 3] from theory and experiment. Curioni, A.; Andreoni, W.; Treusch, R.; Himpsel, F. J.; Haskal, E.; Seidler, P.; Heske, C.; Kakar, S.; van Buuren, T.; Terminello, L. J. // Applied Physics Letters;3/30/1998, Vol. 72 Issue 13 

    The electronic structure of Alq[sub 3] is investigated using density functional theory-based calculations, photoemission and near-edge x-ray absorption fine structure. The distinct features of the observed spectra are understood in terms of contributions from the different atoms and molecular...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics