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Extended defects in diamond: The interstitial platelet
The structure and properties of the {001} planar platelet in diamond are investigated using ab initio theory. We find that a carbonaceous model, based on a layer of self-interstitials, satisfies the
Self-interstitial aggregation in diamond
First-principles methods are used to investigate the self-interstitial and its aggregates in diamond. The experimental assignment of the spin-1 $R2$ EPR center to the single interstitial has been
Theoretical and isotopic infrared absorption investigations of nitrogen-oxygen defects in silicon
The vibrational spectroscopy of NNO defects in Si introduced by 16O, 14N and 15N ion implantation is studied, and especially the N-isotopic shifts of the localized vibrational modes. These
Density-functional study of small interstitial clusters in Si: Comparison with experiments
Local density functional calculations are carried out on models of tri- and tetra-self-interstitial clusters in Si. Electrical levels and local vibrational modes (LVMs) of the defects are found. The
Structure and electrical activity of rare-earth dopants in GaN
Density functional theory is used to investigate Eu, Er, and Tm rare earth (RE) impurities in GaN, paying particular attention to their structure, energetics, and electronic properties. The most
Ab initio potentials for the calculation of the dynamical and elastic properties of α-quartz
Ab initio LDF theory has been used to derive interatomic potentials for the Si-O and O-O interaction in α-quartz. The potentials have been used to study the lattice dynamical properties of α-quartz
Origin of brown coloration in diamond
Measurements of the absorption spectra of brown natural type IIa diamond as well as brown nitrogen-doped CVD diamond are reported. These are largely featureless and increase almost monotonically from