Journal Article

PUBDB-2014-03456

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Local structure and dynamics of wurtzite-type ZnO from simulation-based EXAFS analysis

Timoshenko, J. (Corresponding Author)Extern* ; Anspoks, A.Extern* ; Kalinko, A.Extern* ; Kuzmin, A.Extern*

2014
Wiley-VCH Berlin

This record in other databases:    

Please use a persistent id in citations: doi:10.1002/pssc.201300615

Abstract: Conventional 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.

---

Contributing Institute(s):

1. DOOR-User (DOOR)

Research Program(s):

1. DORIS Beamline C (POF2-54G13) (POF2-54G13)
2. ELISA - European Light Sources Activities - Synchrotrons and Free Electron Lasers (226716) (226716)
3. FS-Proposal: I-20110667 EC (I-20110667-EC) (I-20110667-EC)

Experiment(s):

1. DORIS Beamline C (DORIS III)

Appears in the scientific report 2014

---

Database coverage:
SCOPUS

---