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Isotope effect in the superconducting high-pressure simple cubic phase of calcium from first principles

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3 Author(s)
Errea, Ion ; Materia Kondentsatuaren Fisika Saila, Zientzia eta Teknologia Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, 644 Postakutxatila, 48080 Bilbao, Basque Country, Spain ; Rousseau, Bruno ; Bergara, Aitor

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It has been recently shown [I. Errea, B. Rousseau, and A. Bergara, Phys. Rev. Lett. 106, 165501 (2011)] that the phonons of the high-pressure simple cubic phase of calcium are stabilized by strong quantum anharmonic effects. This was obtained by a fully ab initio implementation of the self-consistent harmonic approximation including explicitly anharmonic coefficients up to fourth order. The renormalized anharmonic phonons make possible to estimate the superconducting transition temperature in this system, and a sharp agreement with experiments is found. In this work, this analysis is extended in order to study the effect of anharmonicity in the isotope effect. According to our calculations, despite the huge anharmonicity in the system, the isotope coefficient is predicted to be 0.45, close to the 0.5 value expected for a harmonic BCS superconductor.

Published in:

Journal of Applied Physics  (Volume:111 ,  Issue: 11 )