Abstract
AbstractConventional methods of EXAFS data analysis are often limited to the nearest coordination shells of the absorbing atom due to the difficulties in accurate accounting for the so‐called multiple‐scattering effects. Besides, it is often difficult to resolve the non‐equivalent groups of atoms in a single coordination shell due to strong correlation between structural parameters. In this study we overcome these problems by applying two different simulation‐based methods, i.e., classical molecular dynamics (MD) and reverse Monte with evolutionary algorithm (EA), to the analysis of the Zn K‐edge EXAFS data for wurtzite‐type bulk ZnO. The RMC/EA‐EXAFS method allowed us to separate the contributions of thermal disorder and the effect of noncentrosymmetric zinc oxide structure, being responsible for its piezoelectrical and pyroelectrical properties. The MD‐EXAFS method allowed us to test the accuracy of several available force‐field models, which are commonly used in the MD simulations of ZnO nanostructures.
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.
