Abstract
The anharmonic effects and extended X-ray absorption fine structure (EXAFS) of hcp crystals have been studied based on the high-order expanded Debye-Waller factors. The theory is derived based on the many-body perturbation approach and cumulant expansion up to the fourth order with using the linear anharmonic oscillator model to account for the dispersion involving more contributions of phonons from the first Brillouin zone. The derived anharmonic effective potential includes the many-body effect by a simple measure avoiding the intensive full lattice dynamical calculations. The Morse potential is assumed to describe the single-pair atomic interaction. The derived analytical expressions for cumulants describe the anharmonic effects and are applied to the anharmonic EXAFS contributing to the accurate structural determination. The advantages and efficiencies of the present theory are illustrated by good agreement of numerical results for all considered quantities of Zn in hcp phase with experiment.
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.
