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Title: | Structural, elastic and electronic properties of new layered superconductor HfCuGe2 in comparison with isostructural HfCuSi2, ZrCuGe2, and ZrCuSi2 from first-principles calculations |
Authors: | Shein, I. R. Skornyakov, S. L. Anisimov, V. I. Ivanovskii, A. L. |
Issue Date: | 2013 |
Citation: | 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 [et al.] // Intermetallics. — 2013. — Vol. 42. — P. 130-136. |
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. © 2013 Elsevier Ltd. All rights reserved. |
Keywords: | A. INTERMETALLICS B. ELASTIC PROPERTIES B. ELECTRONIC STRUCTURE OF METALS AND ALLOYS E. AB-INITIO CALCULATIONS E. AB-INITIO CALCULATIONS ELASTIC AND ELECTRONIC PROPERTIES ELASTIC PROPERTIES ELECTRONIC FACTORS ELECTRONIC STRUCTURE OF METALS AND ALLOYS FIRST-PRINCIPLES CALCULATION LAYERED SUPERCONDUCTOR LOW-TEMPERATURE SUPERCONDUCTIVITY ELECTRONIC PROPERTIES ELECTRONIC STRUCTURE INTERMETALLICS METALLURGY SUPERCONDUCTIVITY TEMPERATURE CALCULATIONS |
URI: | http://elar.urfu.ru/handle/10995/27424 |
SCOPUS ID: | 84880075539 |
WOS ID: | 000323913500021 |
PURE ID: | 896344 |
ISSN: | 0966-9795 |
DOI: | 10.1016/j.intermet.2013.06.001 |
Appears in Collections: | Научные публикации, проиндексированные в SCOPUS и WoS CC |
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scopus-2013-0577.pdf | 1,95 MB | Adobe PDF | View/Open |
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