First Principles Study on the Electronic Properties of K2La2Ti3O10 with a Perovskite-Type Structure <?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p>

weight: bold" lang=EN-US>First Principles Study on the Electronic Properties of K2La₂Ti₃O₁₀ with a Perovskite-Type Structure

详细信息

责任者：Wei Yuelin (Key Laboratory for Functional Materials of Fujian Higher Education ; College of Materials Science and Engineering ; Huaqiao University ; Xiamen 361021 ; China) ; Huang Yunfang
刊名：Acta Mineralogica Sinica
出版年：2009
卷期：29(3)
关键词：钙钛矿 ; perovskite
页码：p.327-332
图表：3 illus., 22 refs.
分类号：0700
issnNo：ISSN1000-4734
isbnNo：CN52-1045/P

摘要

The densities of states and the electronic structure of photocatalyst K2La₂Ti₃O₁₀ were analyzed by the first principle calculation based on the density functional theory (DFT) within plane-wave pseudo-potential. The electric structures revealed that K₂La₂Ti₃O₁₀ is an indirect band gap semiconductor and the band gap is 3.2 eV. The conduction band of K₂La₂Ti₃O₁₀ consists mainly of the Ti-3d orbital and the valence band is made up mainly of the O-2p orbital. The band structure and photocatalytic properties activity of K₂La₂Ti₃O₁₀ are attributed to the electronic structures which consist of Ti-3d orbital, La-5d and O-2p orbitals.

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