Physics – Condensed Matter – Materials Science
Scientific paper
2006-06-02
Phys. Rev. B 73, 245211 (2006)
Physics
Condensed Matter
Materials Science
11 pages, 8 figures
Scientific paper
10.1103/PhysRevB.73.245211
Isolated hydrogen, deuterium, and muonium in diamond have been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 100 to 800 K. Interatomic interactions were modeled by a tight-binding potential fitted to density-functional calculations. The most stable position for these hydrogenic impurities is found at the C-C bond center. Vibrational frequencies have been obtained from a linear-response approach, based on correlations of atom displacements at finite temperatures. The results show a large anharmonic effect in impurity vibrations at the bond center site, which hardens the vibrational modes with respect to a harmonic approximation. Zero-point motion causes an appreciable shift of the defect level in the electronic gap, as a consequence of electron-phonon interaction. This defect level goes down by 70 meV when replacing hydrogen by muonium.
Hernandez Eduardo R.
Herrero Carlos P.
Ramirez Rafael
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