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- W2034771650 startingPage "15139" @default.
- W2034771650 abstract "Structural and dynamical properties of hydrogen and deuterium in boron-doped silicon have been studied by the path-integral Monte Carlo method as a function of temperature in the range between 30 and 400 K. The Si-Si and Si-B interactions were modeled by Stillinger-Weber-type potentials, and the Si-H and B-H interactions were parametrized by following the results of earlier pseudopotential-density-functional calculations for this system. Impurity energy, nuclei delocalization, and lattice relaxation are analyzed, the latter resulting to be mass dependent. The reorientation rate of the complex is obtained from quantum transition-state theory. A break in the slope of the Arrhenius plot for the jump rate of hydrogen is obtained at $Tensuremath{sim}60 mathrm{K}$, indicating a crossover from thermally activated quasiclassical motion over a barrier to thermally assisted quantum tunneling, in good agreement with previous experimental results. For deuterium, this deviation from an Arrhenius law is found at $Tensuremath{sim}35 mathrm{K}$. Both the impurity and the host nuclei are treated quantum mechanically, and it is shown that the defect complex undergoing quantum tunneling consists of hydrogen, boron, and the nearest silicon atoms." @default.
- W2034771650 created "2016-06-24" @default.
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- W2034771650 date "1997-12-15" @default.
- W2034771650 modified "2023-09-25" @default.
- W2034771650 title "Microscopic structure and reorientation kinetics of B-H complexes in silicon" @default.
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- W2034771650 doi "https://doi.org/10.1103/physrevb.56.15139" @default.
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