First-principles study of electron-phonon coupling in hole- and electron-doped diamonds in the virtual crystal approximation

Yanming Ma, John S. Tse, Tian Cui, Dennis D. Klug, Lijun Zhang, Yu Xie, Yingli Niu, and Guangtian Zou
Phys. Rev. B 72, 014306 – Published 22 July 2005

Abstract

The electronic structure, lattice dynamics, and the electron-phonon coupling (EPC) in hole (p)-doped and electron (n)-doped diamonds have been extensively investigated using ab initio methods with the virtual crystal approximation. The calculations of p-doped diamond correctly reproduced all the essential properties of B-doped diamond such as the increase of lattice constant and the redshift of the Raman spectrum with increasing dopant concentration, and the pressure-induced decrease of Tc. The analysis of the spectral function for p-type diamond has shown that optical phonon modes dominate the EPC. From the theoretical prediction of n-doped diamond, it is indicated that the metallic n-doped diamond might be a good superconductor. It is found that the λ in n-doped diamond increases with the dopant concentration, resulting from the softening of optical phonon modes and the increase of density of states at Fermi level. At a doping level >2%, the λ in n-doped diamond is higher than that in p-doped diamond. Phonon linewidth and frozen phonon calculations in n-doped diamond suggested that the longitudinal optical phonon mode contributes mainly to the EPC. The possible mechanism of the predicted superconductivity in n-doped diamond has been discussed.

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  • Received 31 January 2005

DOI:https://doi.org/10.1103/PhysRevB.72.014306

©2005 American Physical Society

Authors & Affiliations

Yanming Ma1,3, John S. Tse2,3, Tian Cui1, Dennis D. Klug3, Lijun Zhang1, Yu Xie1, Yingli Niu1, and Guangtian Zou1

  • 1National Laboratory of Superhard Materials, Jilin University, Changchun 130012, People’s Republic of China
  • 2Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, Canada, S7N 5A2
  • 3Steacie Institute for Molecular Sciences, National Research Council of Canada, Ottawa, Ontario, Canada, K1A 0R6

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Vol. 72, Iss. 1 — 1 July 2005

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