Articles tagged "Density functional theory"

The 16th European Microscopy Congress 2016
3D characterization using transmission electron diffraction, neural network optimization, and density functional theory
Robert S. Pennington (1), Christoph T. Koch (1)
1. AG Structure Research and Electron Microscopy, Institut für Physik, Humboldt-Universität zu Berlin, Berlin, Allemagne
Three-dimensional characterization using the transmission electron microscope (TEM) can reveal complex nanoscale structural and chemical properties. Because the TEM generates two-dimensional images and diffraction patterns,…
The 16th European Microscopy Congress 2016
High energy-resolution EELS of ferroelectric and paraelectric BaTiO3 phases
Matthieu Bugnet (1, 2), Guillaume Radtke (3), Steffi Y Woo (1), Guo-zhen Zhu (4), Gianluigi A Botton (1)
1. Department of Materials Science and Engineering & Canadian Centre for Electron Microscopy, McMaster University, Hamilton, Canada 2. MATEIS, UMR CNRS 5510, University of Lyon – INSA, Villeurbanne, France 3. Institut de Minéralogie, de Physique des Matériaux et de Cosmochimie - UMR CNRS 7590, Université Pierre et Marie Curie, Paris, France 4. State Key Laboratory of Metal Matrix Composites, School of Materials Science and Engineering, Shanghai Jiao Tong University, Shanghai, Chine
BaTiO3 (BTO) is a widely studied material with several potential applications as a result of its intrinsic ferroelectricity. It undergoes multiple structural phase transitions across…