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

Literature Information

Publication Date 2019-04-02
DOI 10.1039/C8CP07634K
Impact Factor 3.676
Authors

Enamul Haque, M. Anwar Hossain, Catherine Stampfl


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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