Jump to main content
Jump to site search

Issue 17, 2019
Previous Article Next Article

First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba)

Author affiliations

Abstract

From first-principles calculations, we predict four new intercalated hexagonal XBC (X = Mg, Ca, Sr, Ba) compounds to be dynamically stable and phonon-mediated superconductors. These compounds form a LiBC like structure but are metallic. The calculated superconducting critical temperature, Tc, of MgBC is 51 K. The strong attractive interaction between σ-bonding electrons and the B1g phonon mode gives rise to a larger electron–phonon coupling constant (1.135) and hence high Tc; notably, higher than that of MgB2. The other compounds have a low superconducting critical temperature (4–17 K) due to the interaction between σ-bonding electrons and low energy phonons (E2u modes). Due to their energetic and dynamic stability, we envisage that these compounds can be synthesized experimentally.

Graphical abstract: First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba)

Back to tab navigation

Publication details

The article was received on 14 Dec 2018, accepted on 29 Mar 2019 and first published on 02 Apr 2019


Article type: Paper
DOI: 10.1039/C8CP07634K
Citation: Phys. Chem. Chem. Phys., 2019,21, 8767-8773

  •   Request permissions

    First-principles prediction of phonon-mediated superconductivity in XBC (X = Mg, Ca, Sr, Ba)

    E. Haque, M. A. Hossain and C. Stampfl, Phys. Chem. Chem. Phys., 2019, 21, 8767
    DOI: 10.1039/C8CP07634K

Search articles by author

Spotlight

Advertisements