Extrinsic point defects in aluminum antimonide

Atomistic Simulations of Intrinsic and Extrinsic Point Defects in Uranium

Electronic structure calculations of intrinsic and extrinsic hydrogen point defects in KH 2 PO 4

We report first-principles total-energy density-functional theory electronic structure calculations for the neutral and charge states of H intrinsic ~Frenkel pair! and extrinsic ~H vacancy or interstitial! point defects in KH2PO4. The relaxed atomic structures, the formation energy, the ionization energy, and electron and hole affinities for the various defects have been calculated. For the Fre...

Solutions of diffusion equation for point defects

An analytical solution of the equation describing diffusion of intrinsic point defects in semiconductor crystals has been obtained for a one-dimensional finite-length domain with the Robin-type boundary conditions. The distributions of point defects for different migration lengths of defects have been calculated. The exact analytical solution was used to verify the approximate numerical solutio...

Atomistic Modeling of Native Point Defects in Yttrium Aluminum Garnet Crystals

Native point defects in yttrium aluminum garnet (YAG) are studied in the framework of the pair-potential approximation, coupled with the shell-model description of the lattice ions. For the perfect lattice, a new set of potential parameters is obtained; these parameters reproduce the structure, elastic, and dielectric constants of YAG very well. The calculated formulation energies for native de...

Energetics and nucleation of point defects in aluminum under extreme tensile hydrostatic stresses

Density functional theory calculations are employed to investigate the energetics of point defects—monovacancy, self-interstitials (tetrahedral, octahedral and dumbbell) and Frenkel pairs— in aluminum under tensile hydrostatic stresses. Our study suggests that the defect core-energy of a vacancy, which is governed solely by the electronic-structure at the core, significantly depends on the macr...