Abstract
Extended-ion calculations have been performed in order to test the possibility of spontaneous off-center motion of excitons in BaFBr. The off-center motion is a mode of decay to F,H centers in the material. The lattice distortion energy is computed self-consistently with the extended-ion method. It is energetically favorable to form off-center excitons displaced roughly 2 a.u. along the molecular axis for fluorine and bromine centers. The fluorine center is stabilized most due to its low-energy F-center ground state.
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.
