Giorgia M. Lopez

Large fluorine-vacancy clusters in Si and their capture efficiency for self-interstitials

Based on ab initio density-functional energetics for saturated (n=2m+2) fluorine-vacancy clusters FnVm for m up to 4, the authors set up a model showing that (a) fluorine-vacancy (F–V) aggregates in Si can form in any size and concentration for sufficient concentrations of incorporated (e.g., implanted) F, and (b) the F to V ratio in F–V complexes (i.e., the inverse capture efficiency of self-interstitials) is an ensemble average over many cluster sizes. It ranges between 4 and 2, with typical values of 2.2–2.5, consistent with recent experimental estimates.

Anomalous energetics and defect-assisted diffusion of Ga in silicon

We study via first-principles calculations the energetics and diffusion of Ga in c-Si. In contrast to B and In, the favored Ga/self-interstitial complex is the tetrahedral interstitial GaT. Thus in the presence of self-interstitials Ga becomes interstitial, and is electrically deactivated as an acceptor. Studying the native-defect assisted diffusion, we find a self-interstitial-assisted mechanism to be favored; vacancy-assisted diffusion has a sizably larger activation energy, in agreement with the observed transient enhanced diffusion behavior.

Chain metallicity and competition between paramagnetism and antiferromagnetism in underdoped YBa 2 Cu 3 O 6 + x : A first principles description

We describe from advanced first principles calculations the energetics of oxygen doping and its relation to insulator-metal transitions in underdoped YBa

Anomalous scaling and breakdown of conventional denisty functional theory methods for the description of Mott phenomena and stretched bonds.

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Electronic Structure Of Defects In Dielectrics With Electronic Correlation

Cu

Fluorine in Si: Native-defect complexes and the suppression of impurity diffusion

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Structure, energetics, and extrinsic levels of small self-interstitial clusters in silicon

O

First-principles calculation of electronic and structural properties of YBa2Cu3O6+y

_{6+x}

Comment on "ab initio calculations to model anomalous fluorine behavior".

. We find a strong tendency of doping oxygens to order into non-magnetic Cu

Influence of point defects injection on the stability of a supersaturated Ga-Si solid solution

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