TY - JOUR
T1 - Vibrational properties of H-related defects in silicon
AU - Pruneda, J. M.
AU - Junquera, J.
AU - Ferrer, J.
AU - Ordejón, P.
AU - Estreicher, S. K.
N1 - Funding Information:
This work was supported by the Spanish DGESIC (Project PB96-0080-C02). SKE's research is supported in part by a grant from the Welch Foundation, a contract from NREL, and a research award from the Humboldt Foundation.
PY - 2001/12
Y1 - 2001/12
N2 - We apply a new development of density functional perturbation theory to study the vibrational properties of hydrogen-containing complexes in silicon. A conjugate gradient algorithm within the SIESTA package is used to relax the atomic structure of the complexes. Then, the dynamical matrix of the entire supercell is computed analytically and diagonalized, leading to a complete vibrational spectrum. Results for hydrogen dimers, IH2, VHn (n = 1,2,3,4) and V2H6 defects are presented.
AB - We apply a new development of density functional perturbation theory to study the vibrational properties of hydrogen-containing complexes in silicon. A conjugate gradient algorithm within the SIESTA package is used to relax the atomic structure of the complexes. Then, the dynamical matrix of the entire supercell is computed analytically and diagonalized, leading to a complete vibrational spectrum. Results for hydrogen dimers, IH2, VHn (n = 1,2,3,4) and V2H6 defects are presented.
KW - Hydrogen
KW - Local vibrational modes
KW - Silicon
UR - http://www.scopus.com/inward/record.url?scp=0035678156&partnerID=8YFLogxK
U2 - 10.1016/S0921-4526(01)00674-3
DO - 10.1016/S0921-4526(01)00674-3
M3 - Article
AN - SCOPUS:0035678156
SN - 0921-4526
VL - 308-310
SP - 147
EP - 150
JO - Physica B: Condensed Matter
JF - Physica B: Condensed Matter
ER -