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    A Quantum Chemical Study of Outstanding Structural, Electronic and Nonlinear Optical Polarizability of Boron Nitride (B12N12) Doped with Super Salt (P7BaNO3)

    Theoretical study of super salt doped on B12N12 was conducted using density functional theory. B3LYP is used with basis set LanL2DZ (a suitable basis set for metal atoms). The structural properties were character...

    Ali Raza Ayub, Umer Yaqoob, Sidra Rafiq… in Journal of Inorganic and Organometallic Po… (2022)