%0 Journal Article
%T Strongly Correlated Effect in TiS2
%A QIAO Yan-Bin
%A ZHONG Guo-Hua
%A LI Di
%A WANG Jiang-Long
%A QIN Xiao-Ying
%A ZENG Zhi
%A <br>乔彦彬
%A 钟国华
%A 李地
%A 王江龙
%A 秦晓英
%A 曾雉
%J 中国物理快报
%D 2007
%I 
%X 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.
%K 72
%K 15
%K Jf
%K 71
%K 22
%K +i
%K 71
%K 27
%K +a<br>硫化钛
%K 库仑相互作用
%K 能隙
%K 半导体
%U http://www.alljournals.cn/get_abstract_url.aspx?pcid=6E709DC38FA1D09A4B578DD0906875B5B44D4D294832BB8E&cid=47EA7CFDDEBB28E0&jid=E27DA92E19FE279A273627875A70D74D&aid=A6F1F92187EC7BB86C022CDB7DB15012&yid=A732AF04DDA03BB3&vid=B91E8C6D6FE990DB&iid=E158A972A605785F&sid=208AC7DC28BD1EC6&eid=8CE636FB0B122692&journal_id=0256-307X&journal_name=中国物理快报&referenced_num=1&reference_num=0