Volume 8, Issue 3 (7-2008)                   IJPR 2008, 8(3): 143-152 | Back to browse issues page

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Faghihi and S Jalali Asadabadi A R, Jalali Asadabadi S. Ab inito calculations of Hubbard parameters for NiO and Gd crystals. IJPR. 2008; 8 (3) :143-152
URL: http://ijpr.iut.ac.ir/article-1-348-en.html
Abstract:   (17466 Views)

  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 for the NiO and Gd compounds are equal to 5.9 eV and 5.7 eV, respectively. Our results are in good agreement with experimental data and results of other computational methods. Then we used the obtained parameters to study the structural properties of NiO and Gd by means of LDA+U approximation. Our results calculated by the LDA+U method which are in better agreement with the experiment show a significant improvement compared to the GGA approximation. The result shows that our method for calculating U parameter can be considered as a satisfactory method to study a strongly correlated system.

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Type of Study: Research | Subject: General

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