TY - JOUR
T1 - Temperature and sample dependence of the binding free energies of complexes in crystals
T2 - The case of acceptor-oxygen complexes in Si
AU - Sanati, M.
AU - Estreicher, S. K.
PY - 2005/10/15
Y1 - 2005/10/15
N2 - The binding free energy Eb of a complex {A,B} in a crystal varies not only with temperature but also the concentrations of the constituent species A and B in the sample. Except at very low temperatures, Eb(T) is a linear function of T with a slope determined by the configurational entropy and free energy terms. This is quantitatively illustrated for acceptor-oxygen complexes in Si. First principles calculations establish their structures, vibrational spectra, binding energies at T=0K, and electrical activities. The temperature-dependence is obtained from (Helmholtz) vibrational free energies and configurational entropies. Eb varies much more with temperature for complexes involving species that are present in low concentrations than in high concentrations. The implications of these predictions are discussed.
AB - The binding free energy Eb of a complex {A,B} in a crystal varies not only with temperature but also the concentrations of the constituent species A and B in the sample. Except at very low temperatures, Eb(T) is a linear function of T with a slope determined by the configurational entropy and free energy terms. This is quantitatively illustrated for acceptor-oxygen complexes in Si. First principles calculations establish their structures, vibrational spectra, binding energies at T=0K, and electrical activities. The temperature-dependence is obtained from (Helmholtz) vibrational free energies and configurational entropies. Eb varies much more with temperature for complexes involving species that are present in low concentrations than in high concentrations. The implications of these predictions are discussed.
UR - http://www.scopus.com/inward/record.url?scp=29644440014&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.72.165206
DO - 10.1103/PhysRevB.72.165206
M3 - Article
AN - SCOPUS:29644440014
SN - 1098-0121
VL - 72
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 16
M1 - 165206
ER -