Journal
PHYSICAL REVIEW B
Volume 97, Issue 2, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.97.024112
Keywords
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Funding
- German Research Foundation (DFG) [SFB 951, PE 2500/1-1]
- Spanish research project [MAT2016-79455-P]
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Iterative neural-network-based three-dimensional structural optimization of atomic positions over tens of nanometers is performed using transmission electron microscope (TEM) diffraction data simulated from density functional theory (DFT) all-electron densities, thus retrieving parameter variations along the beam direction. We first use experimental data to show that the GPAW DFT code's all-electron densities are considerably more accurate for electron diffraction calculations compared to conventional isolated-atom scattering factors, and they also compare well to Wien2K DFT simulations. This DFT-TEM combination is then integrated into an iterative neural-network-optimization-based algorithm (PRIMES, parameter retrieval and inversion from multiple electron scattering) to retrieve nanometer-scale ferroelectric polarization domains and strain in theoretical bulklike specimens from TEM data. DFT and isolated-atom methods produce substantially different diffraction patterns and retrieved polarization domain parameters, and DFT is sufficient to retrieve strain properties from a silicon specimen simulated using experimentally derived structure factors. Thus, we show that the improved accuracy, fast computation, and intuitive integration make the GPAW DFT code well suited for three-dimensional materials characterization and demonstrate this using an iterative neural-network algorithm that is verifiable on the mesoscale and, with DFT integration, self-consistent on the nanoscale.
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