First-Principles Band Calculations on Electronic Structures of Ag-Doped Rutile and Anatase TiO2

• 来源期刊: 中国物理快报（英文版）
• 年，卷（期）: 2009,（7）
• 页码范围: 270-273
• 页数: 4页
• 语种: 英文

摘要

The electronic structures of Ag-doped rutile and anatase TiO2 are studied by first-principles band calculations based on density funetionai theory with the full-potentiai linearized-augraented-plane-wave method.New occupied bands ore found between the band gaps of both Ag-doped rutile and anatase TiO2.The formation of these new bands Capri be explained mainly by their orbitals of Ag 4d states mixed with Ti 3d states and are supposed to contribute to their visible light absorption.