This work presents a first-principles (DFT) investigation of the compound Ba2CuLaO3SrY using Quantum ESPRESSO. Structural optimization confirms that the material is stable, with a calculated formation energy indicating energetic feasibility. Electronic structure analysis reveals metallic behavior with multiple bands crossing the Fermi level and a significant density of states contribution near the Fermi level, primarily from Cu–O interactions. Phonon calculations indicate dynamical stability with no significant imaginary frequencies. The electron–phonon coupling constant (λ) was calculated, and the superconducting critical temperature (Tc) was estimated using the Allen–Dynes equation, placing the compound within the high-temperature superconducting regime. The dataset includes the research paper, input files, and computational data required to reproduce the results.The results suggest that Ba2CuLaO3SrY may belong to the cuprate family of superconductors, although further experimental validation is required.
WEI SIONG HOO (Sun,) studied this question.