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Strongly Correlated Effect in TiS2 |
| QIAO Yan-Bin;ZHONG Guo-Hua;LI Di;WANG Jiang-Long;QIN Xiao-Ying;ZENG Zhi |
| Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 |
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| Cite this article: |
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QIAO Yan-Bin, ZHONG Guo-Hua, LI Di et al 2007 Chin. Phys. Lett. 24 1050-1053 |
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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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Received: 04 January 2007
Published: 26 March 2007
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| PACS: |
72.15.Jf
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(Thermoelectric and thermomagnetic effects)
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71.22.+i
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(Electronic structure of liquid metals and semiconductors and their Alloys)
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71.27.+a
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(Strongly correlated electron systems; heavy fermions)
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