4 The LDA+U Approach: A Simple Hubbard Correction for Correlated Ground States
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منابع مشابه
محاسبه ابتدا به ساکن پارامتر هابارد در بلورهای NiO و Gd
In this research the Hubbard parameters have been calculated for NiO and Gd crystals, as two strongly correlated systems with partially full 3d and 4f levels, respectively. The calculations were performed within the density functional theory (DFT) using the augmented plane waves plus the local orbitat (APW+lo) method. We constructed a suitable supercell and found that the Hubbard parameters f...
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Many-body perturbation theory in the GW approach is applied to lanthanide oxides, using the local-density approximation plus a Hubbard U correction (LDA+U) as the starting point. Good agreement between the G0W0 density of states and experimental spectra is observed for CeO2 and Ce2O3. Unlike the LDA+U method G0W0 exhibits only a weak dependence on U in a physically meaningful range of U values....
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The so-called local density approximation plus the multi-orbital mean-field Hubbard model (LDA+U) has been implemented within the all-electron projector augmented-wave method (PAW), and then used to compute the insulating antiferromagnetic ground state of NiO and its optical properties. The electronic and optical properties have been investigated as a function of the Coulomb repulsion parameter...
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In recent years understanding of the physics of strongly correlated materials has undergone tremendous increase. This is in part due to the advances in the theoretical treatments of correlations, such as the development of dynamical mean-field theory DMFT .1 This approach offers a minimal description of the electronic structure of correlated materials, treating both the Hubbard and the quasipar...
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– We propose a straightforward and efficient procedure to perform dynamical mean-field (DMFT) calculations on the top of the static mean-field LDA+U approximation. Starting from self-consistent LDA+U ground state we included multiplet transitions using the Hubbard-I approximation, which yields a very good agreement with experimental photoelectron spectra of δ-Pu, Am, and their selected compound...
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