Ab initio prediction of pressure-induced superconductivity in potassium

Sanna, A., Franchini, C., Floris, A. , Profeta, G., Lathiotakis, N. N., Lüders, M., Marques, M. A. L., Gross, E. K. U., Continenza, A. and Massidda, S. (2006) Ab initio prediction of pressure-induced superconductivity in potassium. Physical Review B, 73 (14). ISSN 2469-9950

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We report first principles calculations of the superconducting properties of fcc potassium under high pressure. Using a completely ab initio method we predict a superconducting phase transition at 18GPa. A maximum critical temperature of about 2K is observed around 23GPa, the pressure at which the crossover between the fcc phase and the KIII structure experimentally occurs. At higher pressure, when the fcc phase is experimentally unstable, we find, in the phononically stable range, values of Tc up to 11K. In order to understand the underlying mechanisms inducing superconductivity in potassium, we study the effect of pressure on the electronic and vibrational properties, showing a progressive phonon softening near the K point of the Brillouin zone and a concomitant enhancement of the electron-phonon coupling constant λ. Interestingly, we find that the pressure induced s−d charge transfer causes an increasing anisotropy of the superconducting gap Δ. Although similar to dense Li in many respects, K displays interesting peculiar features.

Subjects:F Physical Sciences > F300 Physics
Divisions:College of Science > School of Mathematics and Physics
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ID Code:22807
Deposited On:02 Jun 2016 12:29

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