AB INITO CALCULATIONS OF HUBBARD PARAMETERS FOR NIO AND GD CRYSTALS

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FAGHIHI A.R.; JALALI ASADABADI S.

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ISSN: 2588-4824

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Journal: Iranian Journal of Physics Research Year:2008 | Volume:8 | Issue:3 Page(s): 143-152

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Title

AB INITO CALCULATIONS OF HUBBARD PARAMETERS FOR NIO AND GD CRYSTALS

Author(s)

FAGHIHI A.R. | JALALI ASADABADI S. | Issue Writer Certificate

Keywords

DFTQ2

APW+LOQ3

HUBBARD PARAMETER (U)Q3

LDA+UQ3

Abstract

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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APA: Copy

FAGHIHI, A.R., & JALALI ASADABADI, S.. (2008). AB INITO CALCULATIONS OF HUBBARD PARAMETERS FOR NIO AND GD CRYSTALS. IRANIAN JOURNAL OF PHYSICS RESEARCH, 8(3), 143-152. SID. https://sid.ir/paper/391502/en

Vancouver: Copy

FAGHIHI A.R., JALALI ASADABADI S.. AB INITO CALCULATIONS OF HUBBARD PARAMETERS FOR NIO AND GD CRYSTALS. IRANIAN JOURNAL OF PHYSICS RESEARCH[Internet]. 2008;8(3):143-152. Available from: https://sid.ir/paper/391502/en

IEEE: Copy

A.R. FAGHIHI, and S. JALALI ASADABADI, “AB INITO CALCULATIONS OF HUBBARD PARAMETERS FOR NIO AND GD CRYSTALS,” IRANIAN JOURNAL OF PHYSICS RESEARCH, vol. 8, no. 3, pp. 143–152, 2008, [Online]. Available: https://sid.ir/paper/391502/en

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