La₃Cu₂Sb₂O₁₂: Structure, Electronic and Phonon Properties of a Novel Layered Oxide

This work presents a first-principles density functional theory study on a new layered copper-based oxide La₃Cu₂Sb₂O₁₂. Crystal structure optimization and phonon calculations confirm its dynamic stability under ambient pressure with no imaginary frequencies. Electronic structure analysis reveals intrinsic metallic behavior with dominant Cu-3d and O-2p contributions at the Fermi level, forming a two-dimensional conductive channel. Heavy Sb atoms introduce low-frequency soft phonon modes, indicating potential strong electron-phonon coupling. This work proposes a new stable oxide material with potential superconducting properties, providing theoretical guidance for future experimental synthesis and verification.