Article
Communication: Improving the density functional theoryU description of CeO 2 by including the contribution of the O 2p electrons
Author/s | Plata Ramos, José Javier
![]() ![]() ![]() ![]() ![]() ![]() ![]() Márquez Cruz, Antonio Marcial ![]() ![]() ![]() ![]() ![]() ![]() ![]() Fernández Sanz, Javier ![]() ![]() ![]() ![]() ![]() ![]() ![]() |
Department | Universidad de Sevilla. Departamento de Química Física |
Date | 2012 |
Published in |
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Abstract | Density functional theory (DFT) based approaches within the local-density approximation or generalized gradient approximation frameworks fail to predict the correct electron localization in strongly correlated systems due ... Density functional theory (DFT) based approaches within the local-density approximation or generalized gradient approximation frameworks fail to predict the correct electron localization in strongly correlated systems due to the lack of cancellation of the Coulomb self-interaction. This problem might be circumvented either by using hybrid functionals or by introducing a Hubbard-like term to account for the on site interactions. This latter DFTU approach is less expensive and therefore more practical for extensive calculations in solid-state computational simulations. By and large, the U term only affects the metal electrons, in our case the Ce 4f ones. In the present work, we report a systematic analysis of the effect of adding such a U term also to the oxygen 2p electrons. We find that using a set of U f 5 eV and U p 5eV effective terms leads to improved description of the lattice parameters, band gaps, and formation and reduction energies of CeO 2 |
Citation | Plata Ramos, J.J., Márquez Cruz, .M. y Fernández Sanz, J. (2012). Communication: Improving the density functional theoryU description of CeO 2 by including the contribution of the O 2p electrons. Journal of Chemical Physics, 136 (4), 1-4. |
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