Phonon anomalies predict superconducting T(c) for AlB2-type structures

Physical Chemistry Chemical Physics : PCCP
Jose A AlarcoIan D R Mackinnon

Abstract

We show that the well-known Kohn anomaly predicts Tc for ordered AlB2-type structures. We use ab initio density functional theory to calculate phonon dispersions for Mg1-xAlxB2 compositions and identify a phonon anomaly with magnitude that predicts experimental values of Tc for all x. Key features of these anomalies correlate with the electronic structure of Mg1-xAlxB2. This approach predicts Tc for other known AlB2-type structures as well as new compositions. We predict that Mg0.5Ba0.5B2 will show Tc = 63.6 ± 6.6 K. Other forms of the Mg1-xBaxB2 series will also be superconductors when successfully synthesised. Our calculations predict that the end-member composition, BaB2, is likely to show a Tc significantly higher than currently achieved by other diborides although an applied pressure ∼16 GPa may be required to stabilise the structure.

References

Jun 6, 1988·Physical Review Letters·L N OliveiraW Kohn
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Aug 9, 2008·Science·Aron J CohenWeitao Yang
Dec 24, 2011·Chemical Reviews·Aron J CohenWeitao Yang
Oct 14, 2014·Physical Chemistry Chemical Physics : PCCP·Jose A AlarcoIan D R Mackinnon
Oct 24, 2014·Physical Chemistry Chemical Physics : PCCP·Jose A AlarcoIan D R Mackinnon
Jul 14, 2009·Journal of Chemical Theory and Computation·S Brutti, G Gigli

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Citations

Apr 25, 2018·Physical Chemistry Chemical Physics : PCCP·Baltej SinghS L Chaplot
Oct 16, 2021·Physical Chemistry Chemical Physics : PCCP·Jose A AlarcoIan D R Mackinnon

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