| DOI | Resolve DOI: https://doi.org/10.1103/PhysRevB.72.014306 |
|---|
| Author | Search for: Ma, Yanming1; Search for: Tse, John S.1; Search for: Cui, Tian; Search for: Klug, Dennis D.1; Search for: Zhang, Lijun; Search for: Xie, Yu; Search for: Niu, Yingli; Search for: Zou, Guangtian |
|---|
| Affiliation | - National Research Council of Canada. NRC Steacie Institute for Molecular Sciences
|
|---|
| Format | Text, Article |
|---|
| Subject | ab initio calculations; boron; diamond; doping profiles; electronic density of states; electron-phonon interactions; Fermi level; lattice constants; Raman spectra; red shift; superconducting materials |
|---|
| 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 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 | 2005-07-22 |
|---|
| In | |
|---|
| Language | English |
|---|
| NPARC number | 12330229 |
|---|
| Export citation | Export as RIS |
|---|
| Report a correction | Report a correction (opens in a new tab) |
|---|
| Record identifier | 01dfa428-1d46-4363-8dc3-a74dc8a1939b |
|---|
| Record created | 2009-09-10 |
|---|
| Record modified | 2020-04-07 |
|---|
