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- W4312708654 abstract "The hexagonal BaNiO <inf xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>3</inf> is a novel ferroelectric material for potential photovoltaic applications. The literature about the electronic and optical properties for the BaNiO <inf xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>3</inf> is scarce. This study, based on density functional theory calculations, demonstrates that with Ni-site elemental substitution, the hexagonal BaNiO <inf xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>3</inf> can exhibit a much lower fundamental band gap than that of the pristine material. Cation atomic size and electronegativity, are evidenced as critical parameters to tailor the metal 3d-oxygen 2p orbital interactions and thus intrinsically modify the electronic structure, particularly the shape and character of the valence and conduction band edges. With the reduced band gap and uncompromised ferroelectric and magnetic ground states, the present results provide a new strategy to design the BaNiO <inf xmlns:mml=http://www.w3.org/1998/Math/MathML xmlns:xlink=http://www.w3.org/1999/xlink>3</inf> for efficient optoelectronic applications." @default.
- W4312708654 created "2023-01-05" @default.
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- W4312708654 date "2022-04-01" @default.
- W4312708654 modified "2023-10-16" @default.
- W4312708654 title "Tuning the electronic and optical properties of BaNiO<sub>3</sub> via Fe substitution: a first-principles study" @default.
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- W4312708654 doi "https://doi.org/10.1109/aemcse55572.2022.00026" @default.
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