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000171951 1001_ $$0P:(DE-H253)PIP1011123$$aTimoshenko, Janis$$b0$$eCorresponding Author
000171951 245__ $$aLocal structure and dynamics of wurtzite-type ZnO from simulation-based EXAFS analysis
000171951 260__ $$aBerlin$$bWiley-VCH$$c2014
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000171951 520__ $$aConventional methods of EXAFS data analysis are often limited to the nearest coordination shells of the absorbing atom due to the difficulties in accurate accounting for the so-called multiple-scattering effects. Besides, it is often difficult to resolve the non-equivalent groups of atoms in a single coordination shell due to strong correlation between structural parameters. In this study we overcome these problems by applying two different simulation-based methods, i.e., classical molecular dynamics (MD) and reverse Monte with evolutionary algorithm (EA), to the analysis of the Zn K-edge EXAFS data for wurtzite-type bulk ZnO. The RMC/EA-EXAFS method allowed us to separate the contributions of thermal disorder and the effect of noncentrosymmetric zinc oxide structure, being responsible for its piezoelectrical and pyroelectrical properties. The MD-EXAFS method allowed us to test the accuracy of several available force-field models, which are commonly used in the MD simulations of ZnO nanostructures.
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000171951 536__ $$0G:(EU-Grant)226716$$aELISA - European Light Sources Activities - Synchrotrons and Free Electron Lasers (226716)$$c226716$$fFP7-INFRASTRUCTURES-2008-1$$x1
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000171951 7001_ $$0P:(DE-H253)PIP1011942$$aAnspoks, Andris$$b1
000171951 7001_ $$0P:(DE-H253)PIP1008420$$aKalinko, Aleksandr$$b2
000171951 7001_ $$0P:(DE-H253)PIP1009042$$aKuzmin, Alexei$$b3
000171951 773__ $$0PERI:(DE-600)2102966-0$$a10.1002/pssc.201300615$$gVol. 11, no. 9-10, p. 1472 - 1475$$n9-10$$p1472 - 1475$$tPhysica status solidi / C$$v11$$x1862-6351$$y2014
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