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

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DOIResolve DOI: http://doi.org/10.1103/PhysRevB.72.014306
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TypeArticle
Journal titlePhysical Review B : Condensed Matter and Materials Physics
Volume72
Issue1
Pages014306-1014306-9; # of pages: 9
Subjectab initio calculations; boron; diamond; doping profiles; electronic density of states; electron-phonon interactions; Fermi level; lattice constants; Raman spectra; red shift; superconducting materials
AbstractThe 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 lambda 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 lambda 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.
Publication date
LanguageEnglish
AffiliationNational Research Council Canada; NRC Steacie Institute for Molecular Sciences
Peer reviewedNo
NPARC number12330229
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Record identifier01dfa428-1d46-4363-8dc3-a74dc8a1939b
Record created2009-09-10
Record modified2016-05-09
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