Effect of nonhydrostatic pressure on superconductivity of monatomic iodine: An ab initio study

Defang Duan, Xilian Jin, Yanming Ma, Tian Cui, Bingbing Liu, and Guangtian Zou
Phys. Rev. B 79, 064518 – Published 17 February 2009

Abstract

The dependence of superconducting transition temperature Tc on hydrostatic and nonhydrostatic pressures for monatomic phases of iodine has been studied by first-principles pseudopotential plane-wave method. It is shown that the Tc of both phases II and III under hydrostatic pressures are in agreement with the experimental data while the Tc of phase IV under hydrostatic pressures decreases with increasing pressure, contrary to the experimental results. In order to explore the origin of difference between experimental and theoretical results, we have studied the effect of nonhydrostatic pressure on the superconductivity of monatomic iodine, and found that the symmetry of phase IV changes from face-centered cubic to face-centered orthorhombic (fco) under anisotropic stresses. Further calculations show that the Tc of this fco structure increases with increasing pressure, in good agreement with the experimental results, which is mainly attributed to the nonhydrostatic pressure-induced enhancement of the electronic density of states at the Fermi level and electron-phonon coupling matrix element I2.

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  • Received 28 November 2008

DOI:https://doi.org/10.1103/PhysRevB.79.064518

©2009 American Physical Society

Authors & Affiliations

Defang Duan, Xilian Jin, Yanming Ma, Tian Cui*, Bingbing Liu, and Guangtian Zou

  • State key Laboratory of Superhard Materials, Jilin University, Changchun 130012, People’s Republic of China

  • *Author to whom correspondence should be addressed. cuitian@jlu.edu.cn

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Vol. 79, Iss. 6 — 1 February 2009

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