Abstract
Ab initio was employed to investigate the structural, electronic, and superconducting properties of the Heusler alloys Pd2TmSn, Pd2YbSn, and Pd2LuSn. The results reveal that these alloys exhibit both structural and dynamic stability in a cubic face-centered lattice. The isotropic Eliashberg function was used to calculate the superconductor properties. The phonon–electron couplings fall within the range characteristic of medium-coupling superconductors. Analysis of the Fermi surfaces identifies the presence of necks connecting the first Brillouin zones, which facilitate electron pairing. The calculated superconducting critical temperatures using the Allen–Dynes equation are in agreement with previous experimental and theoretical findings.
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