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First Principle First Principle Calculations of Structures and Electronic Properties of SnZn 2 O
| Content Provider | Semantic Scholar |
|---|---|
| Author | Porra, Torleb Udomvech, Anurak |
| Copyright Year | 2013 |
| Abstract | s The structure and electronic properties of SnZn 2 O 4 have been investigated using the density functional theory under local density approximation (LDA). The ultrasoft pseudopotentials were used to represent interactions between valence electrons and ion cores. Therefore an underestimated approximation of LDA, there results that SnZn 2 O 4 exhibits narrow band gap like semiconductors with energy of 0.83 eV for normal spinel and 1.09 eV for inverse spinel when compare with experimental results of 3.6 eV. The calculation results are, however, in agreement with other calculations reported values of 0.5 eV and 1.07 eV for normal and inverse structures, respectively. In addition, the band structure and density of states are obtained, which indicates that SnZn 2 O 4 has a direct band gap. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://www.tci-thaijo.org/index.php/tsujournal/article/download/68607/55868/ |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
