Electronic and magnetic properties of V-doped anatase TiO2 from first principles

• Main Authors: Du, Xiaosong, Li, Qunxiang, Su, Haibin, Yang, Jinlong
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2011
• Subjects: DRNTU::Engineering::Materials::Magnetic materials
• Online Access: https://hdl.handle.net/10356/92048; http://hdl.handle.net/10220/6924
• Institution: Nanyang Technological University

We report a first-principles study on the geometric, electronic, and magnetic properties of V-doped anatase TiO2. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti1−xVxO2 (x=6.25% and 12.5%), in good agreement with the poor conductivity of samples,...