| DOI | Trouver le DOI : https://doi.org/10.1103/PhysRevB.72.014306 |
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| Auteur | Rechercher : Ma, Yanming1; Rechercher : Tse, John S.1; Rechercher : Cui, Tian; Rechercher : Klug, Dennis D.1; Rechercher : Zhang, Lijun; Rechercher : Xie, Yu; Rechercher : Niu, Yingli; Rechercher : Zou, Guangtian |
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| Affiliation | - Conseil national de recherches Canada. Institut Steacie des sciences moléculaires du CNRC
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| Format | Texte, Article |
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| Sujet | ab initio calculations; boron; diamond; doping profiles; electronic density of states; electron-phonon interactions; Fermi level; lattice constants; Raman spectra; red shift; superconducting materials |
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| Résumé | 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 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. |
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| Date de publication | 2005-07-22 |
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| Dans | |
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| Langue | anglais |
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| Numéro NPARC | 12330229 |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | 01dfa428-1d46-4363-8dc3-a74dc8a1939b |
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| Enregistrement créé | 2009-09-10 |
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| Enregistrement modifié | 2020-04-07 |
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