Sodium intercalation in potassium birnessite modifies structural stability, vibrational modes, ion diffusion barriers, and electronic structure, with some compositions showing bipolar magnetic semiconductor behavior controllable by ion content.
BSSE-correction scheme for consistent gaussian basis sets of double-and triple-zeta valence with polarization quality for solid-state calculations
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How Does Intercalation Reshape Layered Structures? A First-Principles Study of Sodium Insertion in Layered Potassium Birnessite
Sodium intercalation in potassium birnessite modifies structural stability, vibrational modes, ion diffusion barriers, and electronic structure, with some compositions showing bipolar magnetic semiconductor behavior controllable by ion content.