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    First-principles investigation of Ra doping effects on structural, electronic, and optical properties of BaTiO3 perovskite for solar cell applications by Sonia Chahar, Krishna Kumar Mishra, Rajnish Sharma

    Published 2025-01-01
    “…The orbital nature of Ba, Ra, Ti, and O atoms was analyzed through density of state and projected density of state analyses for pure BaTiO _3 , RaTiO _3 , and Ra-doped BaTiO _3 (x = 0.25, 0.50, 0.75). …”
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    On the Electronic Effect of V, Fe, and Ni on MgO(100) and BaO(100) Surface: An Explanation from a Periodic Density Functional by Rafael Añez, Aníbal Sierraalta

    Published 2016-01-01
    “…From all the doped studies, Ni doped Ba(100) surface is shown to be a promising material for trapping molecules with partially occupied states.…”
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    THEORETICAL STUDIES ON THE MAGNETIC, ELECTRICAL, AND OPTICAL PROPERTIES OF LEAD-FREE FERROELECTRIC Ba(Zr\(_{0.2}\)Ti\(_{0.8}\)O\(_3\))  MATERIALS WITH MANGANESE DOPING by Tien Lam Vu, Hoang Thoan Nguyen, Huu Lam Nguyen, Ngoc Trung Nguyen, Quoc Van Duong, Duc Dung Dang

    Published 2024-09-01
    “…Additionally, the asymmetrical spin-polarized density of states and significant magnetic moments, determined through Mulliken population analysis, suggest the induction of magnetism in the BZT material due to Mn doping. …”
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