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• W2024855677 abstract "Abstract We investigate the geometry and electronic structure of an interstitial H atom in the BaTiO3 crystal considering both cubic and tetragonal crystallographic lattices. A quantum-chemical method based on the Hartree-Fock formalism is used throughout the study. Interstitial H is found to bind to one of the O atoms, forming the so-called OH group. At equilibrium, the O-H distances are found to be 0.89 and 0.91 Å for cubic and tetragonal lattices respectively. The performed automated geometry optimization procedure of the defective region shows considerable outward movements of atoms closest to the impurity. The role of the H impurity in ferroelectric polarization in the BaTiO3 crystal is analysed using the results obtained in connection with the available experimental data on ferroelectric perovskites." @default.
• W2024855677 created "2016-06-24" @default.
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• W2024855677 date "2002-07-01" @default.
• W2024855677 modified "2023-10-17" @default.
• W2024855677 title "Effect of interstitial hydrogen on structural and electronic properties of BaTiO₃" @default.
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• W2024855677 doi "https://doi.org/10.1080/13642810208223155" @default.
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