TY  - JOUR
AU  - Timoshenko, Janis
AU  - Anspoks, Andris
AU  - Kalinko, Aleksandr
AU  - Kuzmin, Alexei
TI  - Local structure and dynamics of wurtzite-type ZnO from simulation-based EXAFS analysis
JO  - Physica status solidi / C
VL  - 11
IS  - 9-10
SN  - 1862-6351
CY  - Berlin
PB  - Wiley-VCH
M1  - PUBDB-2014-03456
SP  - 1472 - 1475
PY  - 2014
AB  - 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.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000343809200021
DO  - DOI:10.1002/pssc.201300615
UR  - https://bib-pubdb1.desy.de/record/171951
ER  -