Iterative reverse Monte Carlo and molecular statics for improved atomic structure modeling: a case study of zinc oxide grown by atomic layer deposition-Reference-Cited by-同舟云学术

Iterative reverse Monte Carlo and molecular statics for improved atomic structure modeling: a case study of zinc oxide grown by atomic layer deposition

Published:2021 Issue:46 Volume:23 Page:26417-26427
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Gettler Ryan C.¹,Koenig Henry D.¹,Young Matthias J.¹²^ORCID

Affiliation:

1. Department of Biomedical, Biological and Chemical Engineering, University of Missouri, Columbia, MO, USA

2. Department of Chemistry, University of Missouri, Columbia, MO, USA

Abstract

Periodically inserting energetic relaxations into Reverse Monte Carlo fits improves the accuracy of model structures with minimal additional computational cost.

Funder

U.S. Geological Survey

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP03742K

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1. Overcoming the doping bottleneck in semiconductors

2. Defects in Semiconductors: Some Fatal, Some Vital

3. Rietveld refinement of Debye–Scherrer synchrotron X-ray data from Al2O3