Abstract
The phonon dispersion and electron–phonon coupling properties of ThCr2Si2-type superconductor Ba(Sr,Ca)Pd2As2 are revealed for the first time using density functional theory and Eliashberg theory. Non-negative phonons indicate the dynamical stability of the compounds at ambient condition. The calculated superconducting transition temperature T c agrees well with experiments. Vibration of Pd and As atoms contributes predominantly to the electron–phonon coupling. T c is determined fatefully by phonon properties. The increase of T c from CaPd2As2 to BaPd2As2 is attributed to the significant boosting of electron–phonon coupling constant λ, while the decrease of T c from CaPd2As2 to SrPd2As2 is attributed to the decrease of logarithmically averaged frequency.
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