First principles LDA+ U calculations for ZnO materials
Integrated Ferroelectrics, 2014•Taylor & Francis
The electronic, structural, elastic, and optical properties of zinc oxide (ZnO) with wurtzite-type
structure were investigated using first-principles calculation based on density functional
theory (DFT) with local density approximation (LDA) plus Hubbard U (DFT–LDA+ U) method.
Hubbard U improved the calculated results, allowing it to exhibit good agreement with
experimental data. The DFT–LDA+ U method successfully predicted the electronic
properties of ZnO with better described the localization of transition metal Zn 3d electron …
structure were investigated using first-principles calculation based on density functional
theory (DFT) with local density approximation (LDA) plus Hubbard U (DFT–LDA+ U) method.
Hubbard U improved the calculated results, allowing it to exhibit good agreement with
experimental data. The DFT–LDA+ U method successfully predicted the electronic
properties of ZnO with better described the localization of transition metal Zn 3d electron …
The electronic, structural, elastic, and optical properties of zinc oxide (ZnO) with wurtzite-type structure were investigated using first-principles calculation based on density functional theory (DFT) with local density approximation (LDA) plus Hubbard U (DFT–LDA+U)method. Hubbard U improved the calculated results, allowing it to exhibit good agreement with experimental data. The DFT–LDA+U method successfully predicted the electronic properties of ZnO with better described the localization of transition metal Zn 3d electron. The calculated optical dielectric function of ZnO and its relation with electronic properties were further discussed.
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