Abstract
Density functional theory within the local density approximation plus on-site Coulomb repulsion is applied to investigate the crystal structure, electronic structure, multiferroism, linear, and nonlinear optical response in BiFeO3 ultrathin films, which are fabricated via epitaxial growth on (001)-oriented SrTiO3 substrates and have a strained P4mm phase. Born effective charges are calculated within the Berry-phase method and the spontaneous electric polarization is found to be 79 μC/cm2. The second-harmonic generation susceptibility, which can reach 7.5×10−7 esu, undergoes a substantial change between different magnetic orderings. Our calculations demonstrate the existence of robust ferroelectric distortion and nonlinear optical response in these ultrathin films.
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.
