Abstract
ABSTRACTThe band structures, density of states and optical properties of trigonal and hexagonal structures of BiFeO3 (BFO) were calculated by density functional theory (DFT) pseudo-potential plane-wave method and generalized gradient approximation (GGA). The calculated band structure of hexagonal exhibits an indirect band-gap with an energy gap of 2.606 eV, which is larger than that of trigonal structure (direct band-gap around 2.401 eV). Ferromagnetism and ionicity of hexagonal structure are better than that of trigonal. From the spectrogram of absorption and conductivity, it is found that the absorption process of BFO includes lattice vibration absorption and intrinsic absorption.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
