Energetics and Vibrational Frequencies of Interstitial H 2 Molecules in Semiconductors

摘要: The incorporation of ${\mathrm{H}}_{2}$ molecules on interstitial sites in various semiconductors is investigated using a density-functional-pseudopotential approach. vibrational frequency the shifted down compared to free molecule. results confirm recent assignment Raman lines GaAs [Vetterh\"offer et al., Phys. Rev. Lett. 77, 5409 (1996)], but contradict conclusion Murakami al. [Phys. 3161 (1996)] that for Si close free-molecule value. interaction between and host elucidated, significant weakening H-H bond correlated with semiconductor charge density near site.