| Strongly Correlated Effect in TiS2 |
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| 引用本文： | 乔彦彬 钟国华 李地 王江龙 秦晓英 曾雉. Strongly Correlated Effect in TiS2[J]. 中国物理快报, 2007, 24(4): 1050-1053 |
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| 作者姓名： | 乔彦彬 钟国华 李地 王江龙 秦晓英 曾雉 |
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| 作者单位： | Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 |
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| 基金项目： | Supported by the National Science Foundation of China under Grant Nos 10504036 and 50472097, the Special Funds for Major State Basic Research Project of China under Grant No 2005CB623603, the Knowledge Innovation Programme of Chinese Academy of Sciences, and Director Grants of Hefei Institutes of Physical Sciences. |
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| 摘 要： | The thermoelectric compound TiS2 is studied by using the full-potential linearized augmented plane-wave method on the density functional theory with the generalized gradient approximation （GGA） as well as the on-site Coulomb interaction correction （＋U）. The Seebeck coefficient of TiS2 is calculated based on the electronic structure obtained within the GGA under the consideration of the on-site Coulomb interaction. The calculated Seebeck coefficient at 300K shows that Coulomb interaction U in the range of 4.97-5.42eV is important to reproduce the experimental data. The obtained energy gap Eg around 0.05 eV indicates that TiS2 is an indirect narrow-gap semiconductor.
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| 关 键 词： | 硫化钛 库仑相互作用 能隙 半导体 |
| 收稿时间： | 2007-01-04 |
| 修稿时间： | 2007-01-04 |
Strongly Correlated Effect in TiS2 |
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| QIAO Yan-Bin,ZHONG Guo-Hua,LI Di,WANG Jiang-Long,QIN Xiao-Ying,ZENG Zhi. Strongly Correlated Effect in TiS2[J]. Chinese Physics Letters, 2007, 24(4): 1050-1053 |
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| Authors: | QIAO Yan-Bin ZHONG Guo-Hua LI Di WANG Jiang-Long QIN Xiao-Ying ZENG Zhi |
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| Affiliation: | Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 |
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| Abstract: | The thermoelectric compound TiS2 is studied by using the full-potential linearized augmented plane-wave method on the density functional theory with the generalized gradient approximation (GGA) as well as the on-site Coulomb interaction correction (+U). The Seebeck coefficient of TiS2 is calculated based on the electronic structure obtained within the GGA under the consideration of the on-site Coulomb interaction. The calculated Seebeck coefficient at 300K shows that Coulomb interaction U in the range of 4.97--5.42eV is important to reproduce the experimental data. The obtained energy gap Eg around 0.05eV indicates that TiS2 is an indirect narrow-gap semiconductor. |
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| Keywords: | 72.15.Jf 71.22.+i 71.27.+a |
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