Electron-electron correlations and structural, spectral and polarization properties of tetragonal BaTiO3

Electron-electron correlations and structural, spectral and polarization properties of tetragonal BaTiO3

To analyze the role of electron-electron correlation effects in structural (local-geometry), spectral and polarization properties of tetragonal BaTiO3 we apply DFT + U approach. We demonstrate that the system properties drastically change when the value of the local Coulomb repulsion U crosses the c...

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Veröffentlicht in:Journal of physics. Condensed matter 2020-11, Vol.32 (47)
Hauptverfasser: Din, Naseem Ud, Jiang, Tao, Gholam-Mirzaei, Shima, Chini, Michael, Turkowski, Volodymyr
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electron-electron correlation
spectral and polarization properties
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container_issue 47
container_start_page
container_title Journal of physics. Condensed matter
container_volume 32
creator Din, Naseem Ud
Jiang, Tao
Gholam-Mirzaei, Shima
Chini, Michael
Turkowski, Volodymyr
description To analyze the role of electron-electron correlation effects in structural (local-geometry), spectral and polarization properties of tetragonal BaTiO3 we apply DFT + U approach. We demonstrate that the system properties drastically change when the value of the local Coulomb repulsion U crosses the critical value Uc ≈ 7 eV. In particular, the correlation effects cause a change of the ratio of the in-plane and inter-plane Ti-O bond lengths, which results in a flip of the order of the Ti d-bands and change of the polarizability of the system. Since the consensus value of U in BaTiO3 is unknown, we discuss how the obtained results may be revealed in experimental data, especially in the optical response and ultrafast charge dynamics, where effective U is dynamically tuned.
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subjects DFT
electron-electron correlation
spectral and polarization properties
title Electron-electron correlations and structural, spectral and polarization properties of tetragonal BaTiO3
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