Abstract
Local low energy-loss functions (ELFs) of chemical ordered nanodomains in relaxor Pb(Mg1/3Nb2/3)O3 (PMN) were obtained by using Kramers–Krönig analysis of experimental electron low energy-loss spectra. Electronic structures and dielectric functions were calculated via ab initio calculation using the full-potential linearized augmented plane-wave method on a 30 atom PMN supercell with B-site cation ordering along the [111] direction. The theoretical ELFs are fundamentally in agreement with the experimental ELFs. Furthermore, we systematically elucidate all the peaks in the low ELF based on the ab initio calculated densities of states. It is found that the Nb 4d–O 2p hybridization is enhanced through ferroelectric transition, which makes the O 2p collective excitation energy upper shift in ELF, while Mg, also as the B-site ion, presents no covalent bonding effect with O.
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.
