Density functional theory plus U study of vacancy formations in bismuth ferrite

• Main Authors: Zhang, Zhen, Wu, Ping, Chen, Lang, Wang, Junling
• Other Authors: School of Materials Science & Engineering
• Format: Article
• Language: English
• Published: 2011
• Subjects: DRNTU::Engineering::Materials::Microelectronics and semiconductor materials::Thin films; DRNTU::Engineering::Materials::Magnetic materials
• Online Access: https://hdl.handle.net/10356/92053; http://hdl.handle.net/10220/6851
• Institution: Nanyang Technological University

First-principles density functional theory plus U study on the formation enthalpy of BiFeO3 and the intrinsic vacancies was performed. The formation enthalpy of BiFeO3 from oxides is only -0.2 eV, indicating that BiFeO3 could easily decompose into Bi2O3 and Fe2O3 under thermal or electrical stresses...