Structural, elastic and electronic properties of new layered superconductor HfCuGe2 in comparison with isostructural HfCuSi2, ZrCuGe2, and ZrCuSi2 from first-principles calculations

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

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

Very recently, low-temperature superconductivity was discovered for the intermetallic compound HfCuGe2 (2013; Cava RJ, et al, EPL 101:67001.), which was declared as "a non-magnetic analog of the 1111 iron pnictides". Herein, by means of the first-principles calculations, we have examined in detail the structural, elastic, and electronic properties of HfCuGe2, as well as of the isostructural and isoelectronic phases ZrCuGe2, HfCuSi2, and ZrCuSi2, which are analyzed in comparison with a set of 1111-like phases. The obtained close similarity of the electronic factors, namely, the topologies of the near-Fermi bands, the Fermi surfaces, as well as the DOS values at the Fermi level for superconducting HfCuGe2 and other examined 112 phases allowed us to assume that low-temperature superconductivity may be expected also for ZrCuGe2, HfCuSi2, and ZrCuSi2.

Original languageEnglish
Pages (from-to)130-136
Number of pages7
JournalIntermetallics
Volume42
DOIs
Publication statusPublished - 2013
Externally publishedYes

Keywords

  • A. Intermetallics
  • B. Elastic properties
  • B. Electronic structure of metals and alloys
  • E. Ab-initio calculations

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