The effect of compressive biaxial stress on vacancy clustering in thin Si–Ge layers

Ganchenkova, Mariya G.; Бородин, В. А.

doi:10.1016/j.mssp.2006.08.005

Cited by 2 publications

(2 citation statements)

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“…43 Clusters of two, three, and more vacancies can form in layers of Si−Ge alloys. 44 Vacancy clusters tend to form in Ni−Fe−Cr alloys. 45 On the CeO 2 (110) surface, oxygen vacancy pairs are preferable at the next-nearest-neighbor sites rather than nearest-neighbor sites, while several Ce 4+ ions get reduced to Ce 3+ to delocalize the excess electrons.…”

Section: ••mentioning

confidence: 99%

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Oxygen Vacancy, Oxygen Vacancy–Vacancy Pairs, and Frenkel Defects in Cubic Lutetium Oxide

Shyichuk

Zych

2020

J. Phys. Chem. C

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Electronic and structural properties of cubic Lu2O3 with either single oxygen vacancy, oxygen vacancy–vacancy pair, or a Frenkel pair (an oxygen vacancy and an interstitial oxygen) were analyzed using ab initio density functional theory calculations. A plane-wave ultrasoft pseudopotential approach with local density approximation functional was used to optimize the geometries. A full-potential linearized augmented plane-wave method with meta-generalized gradient approximation was applied to the optimized geometries to calculate the electronic properties of the systems. Defect-related bands were observed between the valence band and the conduction band. Different charge states of the defects were considered. Both oxygen vacancy and oxygen vacancy–vacancy pairs behave as moderately deep electron traps (trap depth 1.3–2.7 eV). Trapped electron localization at the vacancy site(s) was confirmed using electron density and electron localization function plots. The bands originating from oxygen vacancy–vacancy pairs in Lu2O3 exhibit some dependence on the distance between the two entities. The resulting energy differences (considered from an optical absorption point of view) cover ultraviolet, visible, and infrared ranges. Thus, it is plausible that oxygen vacancy–vacancy pairs are responsible for the coloration that is sometimes observed in Lu2O3 powders and crystals. On the contrary, the Frenkel pair exhibits no systematic dependence of the defect-related bands on the distance between its oxygen vacancy and interstitial oxygen, while the resulting defect-related bands look similar to those corresponding to the isolated defects. Frenkel pairs are thus considered a probable mechanism of oxygen vacancy formation and stabilization of Lu2O3. Additionally, a brief review of the relevant experimental data is provided in the introduction.

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Section: ••mentioning

confidence: 99%

“…In silicon, two vacancies as far as 10 Å from each other interact attractively . Clusters of two, three, and more vacancies can form in layers of Si–Ge alloys . Vacancy clusters tend to form in Ni–Fe–Cr alloys .…”

Section: Introductionmentioning

confidence: 99%

Oxygen Vacancy, Oxygen Vacancy–Vacancy Pairs, and Frenkel Defects in Cubic Lutetium Oxide

Shyichuk

Zych

2020

J. Phys. Chem. C

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Modeling the compositional instability in wurtziteGa1−xInxN

et al. 2008

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The paper deals with multiscale modeling of the minor component ordering in wurtzite Ga 1−x In x N ͑x Ͻ 0.5͒ alloys. The treatment combines the total-energy density-functional calculations of the metal atom interaction parameters and the atomistic description of the alloy decomposition using lattice kinetic Monte Carlo. It is demonstrated that the phase decomposition patterns in wurzite GaInN are very sensitive to the interplay of metal atom interactions at several interatomic distances ͑at least to the fourth nearest neighbors͒ on the cation sublattice. Variation of the metal interaction energies within reasonable limits resulted in pronouncedly different relaxation patterns ͑linear or wall ordering of In and Ga atoms along c-axis, planar ordering parallel to basal plane, spinodal decomposition͒. The high sensitivity of the GaInN decomposition to relatively small variations of the metal interaction energies could be the main reason for the experimentally observed versatility of the alloy decomposition patterns and their sensitivity to the particular experimental conditions.

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The effect of compressive biaxial stress on vacancy clustering in thin Si–Ge layers

Cited by 2 publications

References 9 publications

Oxygen Vacancy, Oxygen Vacancy–Vacancy Pairs, and Frenkel Defects in Cubic Lutetium Oxide

Oxygen Vacancy, Oxygen Vacancy–Vacancy Pairs, and Frenkel Defects in Cubic Lutetium Oxide

Modeling the compositional instability in wurtziteGa1−xInxN

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