Elastic and electronic properties of superconducting CaPd 2 As 2 and SrPd 2 As 2 vs. non-superconducting BaPd 2 As 2

I. R. Shein, S. L. Skornyakov, V. I. Anisimov, A. L. Ivanovskii

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

The first-principles calculations were performed to predict the elastic and electronic properties of the superconducting ThCr2Si 2-type phases CaPd2As2 and SrPd 2As2 in comparison with the non-superconducting CeMg 2Si2-type phase BaPd2As2. Besides, the same properties were compared for CeMg2Si2- and ThCr2Si2-type polymorphs of BaPd2As 2. We found that all these phases are mechanically stable and belong to soft materials with low hardness. The near-Fermi region is formed by the valence states of the blocks [Pd2As2] with decisive contributions of Pd 4d states. The values of N(E F) increase in the sequence: CaPd2As2 < SrPd2As2 < BaPd2As2, i.e. in the reverse sequence relative to the transition temperatures T C. Thus, the change in T C cannot be explained by the electronic factor, i.e. by the simple correlation T C∼N(E F). Most likely the decrease in T C in the sequence CaPd2As2 → SrPd2As 2 and the absence of a superconducting transition in BaPd 2As2 are related to the structural factors and the peculiarities of the electron-phonon coupling mechanism.

Original languageEnglish
Pages (from-to)155-161
Number of pages7
JournalJournal of Superconductivity and Novel Magnetism
Volume27
Issue number1
DOIs
Publication statusPublished - Jan 2014
Externally publishedYes

Keywords

  • Elastic
  • Electronic properties
  • First-principles calculations
  • Non-superconducting BaPdAs
  • SrPdAs
  • Superconducting CaPdAs

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