TY - JOUR
T1 - First-principles calculations of pseudolocal vibrational modes
T2 - The case of Cu and Cu pairs in Si
AU - Estreicher, S. K.
AU - West, D.
AU - Goss, J.
AU - Knack, S.
AU - Weber, J.
N1 - Funding Information:
S. K. E. acknowledges the support of the R. A. Welch Foundation, the National Renewable Energy Laboratory, and the Humboldt Foundation. Many thanks to Texas Tech’s High Performance Computer Center for generous amounts of CPU time. The experimental work of J. W. was supported by Deutsche Forschungsgemeinschaft under Project No. WE 1319/9-1.
PY - 2003/1/24
Y1 - 2003/1/24
N2 - The first-principles calculations of pseudolocal vibrational modes (pLVMs) associated with copper and Cu pairs in Si is presented. Thus, the calculated properties of the {Cus, Cui} pair include the measured symmetry and binding energy, and the phonon replicas seen by photoluminescence (PL) are identified. The analysis of the dynamical matrices of the tetrahedral Cus and the orthorhombic {Cus, Si, Cus} complex show that neither exhibits pLVMs with more than ∼20% localization.
AB - The first-principles calculations of pseudolocal vibrational modes (pLVMs) associated with copper and Cu pairs in Si is presented. Thus, the calculated properties of the {Cus, Cui} pair include the measured symmetry and binding energy, and the phonon replicas seen by photoluminescence (PL) are identified. The analysis of the dynamical matrices of the tetrahedral Cus and the orthorhombic {Cus, Si, Cus} complex show that neither exhibits pLVMs with more than ∼20% localization.
UR - http://www.scopus.com/inward/record.url?scp=0037462987&partnerID=8YFLogxK
M3 - Article
AN - SCOPUS:0037462987
SN - 0031-9007
VL - 90
SP - 035504/1-035504/4
JO - Physical Review Letters
JF - Physical Review Letters
IS - 3
M1 - 035504
ER -