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Plasmon spectroscopy of free-standing graphene films
Plasmon spectroscopy of the thinnest possible membrane, a single layer of carbon atoms: graphene, has been carried out in conjunction with ab initio calculations of the low loss function. We observe
LDA Calculations Using a Basis of Gaussian Orbitals
In this paper we will consider some of the methods involved in carrying out density functional calculations within the framework of localised basis sets, specifically those of Gaussian type orbitals.
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
Theory of Threading Edge and Screw Dislocations in GaN
The atomic structures, electrical properties, and line energies for threading screw and threading edge dislocations of wurtzite GaN are calculated within the local-density approximation. Both
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
A theoretical investigation of dislocations in cubic and hexagonal gallium nitride
In this article we review our theoretical work on dislocations in GaN. The methods applied are two distinct approximations to density functional theory: Density functional based tight-binding total
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
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