Physics – Condensed Matter – Materials Science
Scientific paper
2001-09-17
Phys. Rev. B 65, 075210 (2002)
Physics
Condensed Matter
Materials Science
18 pages, 1 figure
Scientific paper
10.1103/PhysRevB.65.075210
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic) dynamical matrix is extracted directly from the first order change in the density matrix with respect to infinitesimal atomic displacements from the equilibrium configuration. We have applied this method to study the vibrational properties of a number of hydrogen-related complexes and light impurities in silicon. The diagonalization of the dynamical matrix provides the vibrational modes and frequencies, including the local vibrational modes (LVMs) associated with the defects. In addition to tests on simple molecules, results for interstitial hydrogen, hydrogen dimers, vacancy-hydrogen and self-interstitial-hydrogen complexes, the boron-hydrogen pair, substitutional C, and several O-related defects in c-Si are presented. The average error relative to experiment for the aprox.60 predicted LVMs is about 2% with most highly harmonic modes being extremely close and the more anharmonic ones within 5-6% of the measured values.
Estreicher S. K.
Ferrer Jaime
Junquera Javier
Ordejon Pablo
Pruneda Jose M.
No associations
LandOfFree
ab inito local vibrational modes of light impurities in silicon does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with ab inito local vibrational modes of light impurities in silicon, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and ab inito local vibrational modes of light impurities in silicon will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-132493