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Catlow, C. Richard A.; James, Richard; Mackrodt, W. C.; Stewart, Robert F.

doi:10.1103/physrevb.25.1006

Cited by 319 publications

(103 citation statements)

References 38 publications

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“…This set of parameters was in addition to the potentialparameter set that was used earlier by Schuh et al, 17 which was fitted to Al 2 O 3 and Y 2 O 3 structure properties. 22,41 Although these two sets of interatomic potentials agree well with the experimental values of the lattice structure and elastic constants of YAG, they do not yield the correct low-and high-frequency dielectric constants.…”

Section: Resultssupporting

confidence: 60%

“…22,23,38 These parameters were obtained from Hartree-Fock calculations of the interaction of two negative O anions. Accurate representation of the ionic polarization of a crystalline lattice is known to be very important for defect modeling; therefore, we have considered all the constituent ions of YAG (i.e., Y 3+ , Al 3+ , and O 2− ) as being polarizable ions in the lattice.…”

Section: Resultsmentioning

confidence: 99%

“…The exact expression for the crystal energy can be written as a series of interaction terms that contain n body components. The interionic potential model that has been used in the present work is well described elsewhere (see, for example, Catlow and co-workers 22,23 and Norgett and coworkers 24,25 ). Therefore, here, we discuss only the primary ideas, rather than give a detailed description.…”

Section: Methodsmentioning

confidence: 99%

“…The formation of defect complexes, such as an interstitial and the corresponding vacancy (see reactions (22) and (29)), requires much more energy, with respect to the antisite formation (reactions (21) and (28)). The energy required for the formation of interstitial defects, which has been described by reactions (18) and (25), also is very high, which is expected from Frenkel disorder energetics (see Section III (2)).…”

Section: (3) Deviations From Stoichiometrymentioning

confidence: 99%

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Atomistic Modeling of Native Point Defects in Yttrium Aluminum Garnet Crystals

Kuklja

Pandey

1999

Journal of the American Ceramic Society

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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 defects suggest that antisite disorder is preferred over Frenkel and Schottky-like disorder in YAG. The calculated values of the distortion that is caused by the antisite Y atom that substitutes in the Al site in the lattice are in excellent agreement with the extended X-ray absorption fine-structure (EXAFS) measurements. In nonstoichiometric YAG, the calculated reaction energies indicate that excess Y 2 O 3 or Al 2 O 3 most likely is accommodated by the formation of antisites, rather than vacancies, in the lattice.

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Section: Resultssupporting

confidence: 60%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: (3) Deviations From Stoichiometrymentioning

confidence: 99%

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Atomistic Modeling of Native Point Defects in Yttrium Aluminum Garnet Crystals

Kuklja

Pandey

1999

Journal of the American Ceramic Society

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“…Results of model and first-principle calculations of the formation energy and the specific features of the electronic structure of anion vacancies in different charge states in α-Al 2 O 3 are reported in [8][9][10][11][12][13][14]. Also, model calculations of the lattice dynamics in α-Al 2 O 3 containing the aforementioned defects are given in [15,16].…”

Section: Introductionmentioning

confidence: 99%

Resonance vibrations of F- and F⁺- centers in α-Al₂O₃crystals

Kislov¹,

Weinstein²,

Вохминцев³

2007

J. Phys.: Conf. Ser.

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Solids: Computer Modeling

Catlow

2005

Encyclopedia of Inorganic Chemistry

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We review the role of computer modeling techniques in solid state chemistry. The basic aims and objectives of the field are summarised. We then describe basic aspects of the methodologies both of techniques based on interatomic potentials and electronic structure methods. We consider the range of applicability of each technique. Later sections of the chapter describe recent topical examples including modeling and prediction of crystal structures, simulation of nano‐cluster structures and energies and modeling of reaction mechanisms in heterogeneously catalysed reactions.

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Defect energetics inα-Al2O

Cited by 319 publications

References 38 publications

Atomistic Modeling of Native Point Defects in Yttrium Aluminum Garnet Crystals

Atomistic Modeling of Native Point Defects in Yttrium Aluminum Garnet Crystals

Resonance vibrations of F- and F⁺- centers in α-Al₂O₃crystals

Solids: Computer Modeling

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Defect energetics inα-Al2O

Cited by 319 publications

References 38 publications

Atomistic Modeling of Native Point Defects in Yttrium Aluminum Garnet Crystals

Atomistic Modeling of Native Point Defects in Yttrium Aluminum Garnet Crystals

Resonance vibrations of F- and F+- centers in α-Al2O3crystals

Solids: Computer Modeling

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Resonance vibrations of F- and F⁺- centers in α-Al₂O₃crystals