Elucidating the First-Principles Calculations of SnO2 Within DFT Framework and Beyond: A Library for Optimization of Various Pseudopotentials
| Autor: | F. Aleem, Faheem K. Butt, Bakhtiar Ul Haq, Sajid Ur Rehman, Rabilah Gilani |
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| Rok vydání: | 2018 |
| Předmět: |
Work (thermodynamics)
Materials science Condensed matter physics Band gap 02 engineering and technology Type (model theory) 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Electronic Optical and Magnetic Materials Pseudopotential Lattice constant Density of states Density functional theory 0210 nano-technology |
| Zdroj: | Silicon. 10:2317-2328 |
| ISSN: | 1876-9918 1876-990X |
| Popis: | In the present work detailed electronic, structural and optical properties of rutile-type SnO2 are presented based on plane-wave ultrasoft pseudopotential technique within Density Functional Theory (DFT) and beyond using LDA, GGA, HSE03, HSE06, LDA(HSE03), LDA(HSE06), GGA(HSE03) and GGA(HSE06) respectively. The results show that the calculated lattice constants and volumes are very close to the experimental values. The bandgap obtained from LDA(HSE06) is quite close to the experimental values. Conversely, the bandgaps calculated by HSE03 and HSE06 are also close to 3.6 eV. However, density of state and optical properties calculated from each type of potential is mostly alike in qualitative investigations, and the numerical values have a little difference. The graphs have been plotted for eight exchange correlation potentials to depict the properties of SnO2 in detail. These studies elucidate the first principles calculations of SnO2 using various pseudopotentials and provide a complete library for their optimization. |
| Databáze: | OpenAIRE |
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