Structure and properties of oxygen centers in CaF<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>crystals from<i>ab initio</i>embedded cluster calculations

Mysovsky, A. S.; Sushko, Peter V.; Раджабов, Е. А.; Reichling, Michael; Shluger, Alexander L.

doi:10.1103/physrevb.84.064133

Cited by 22 publications

(19 citation statements)

References 66 publications

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“…Such transitions from the impurity state to the state of a neighboring anion vacancy were observed earlier for oxygen vacancy centers in the crystals of alkali and alkaline earth halides [14,15]. Since the level of F centers (anion vacancies that capture elec trons) and the basic level of Sm 2+ lie deep in the band gap, the answer to the question "Which configuration is more important: Sm 3+ -F center or Sm 2+ -vacancy" is important.…”

Section: Resultsmentioning

confidence: 95%

Spectra of divalent samarium in LaF3 crystals

Раджабов

Kozlovskiy

2015

Bull. Russ. Acad. Sci. Phys.

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Section: Resultsmentioning

confidence: 95%

Spectra of divalent samarium in LaF3 crystals

Раджабов

Kozlovskiy

2015

Bull. Russ. Acad. Sci. Phys.

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“…The 0018-9499/$31.00 © 2012 IEEE embedded cluster method was described in [10] in detail, and so we do some remarks about our calculations. In the approach the system of interest is divided into several groups: (i) quantum-mechanical cluster (QM), which includes the defect and its nearest neighbors and is treated with B3LYP (40% of Hartree-Fock and 60% of DFT exchange) density functional method.…”

Section: Calculation Detailsmentioning

confidence: 99%

First Principle Calculation of $4{\rm f}^{\rm n}\rightarrow 4{\rm f}^{({\rm n}-1)}5{\rm d}$ Absorption Spectra of ${\rm Ce}^{3+}$ and ${\rm Pr}^{3+}$ Ions in Alkaline Earth Fluorides

Myasnikova

Mysovsky

Раджабов

2012

IEEE Trans. Nucl. Sci.

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In this paper we present the results of an ab initio calculations of df-absorption spectra for alkaline earth fluoride matrix doped with and ions. The density-functional theory (DFT) calculations have been performed in embedded-cluster approach. All our results were obtained with taking into account the lattice relaxation in the presence of trivalent impurity ion. The calculation have been made both for cubic and tetragonal centers. For the tetragonal centers we estimate the crystal field splitting of level.

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“…. ; n occ (38) are localized in the cluster volume and span the same functional space as bond orbitals U ðbdÞ n . Therefore, orbitals U ðclÞ n ðrÞ and energies E ðclÞ n will be considered as occupied canonical orbitals and energies of the cluster in the crystal.…”

Section: Tutorial Reviews Wwwq-chemorgmentioning

confidence: 99%

“…The obtained cluster virtual orbitals (43) and occupied orbitals (38) in the crystal atomic basis are orthogonal to each other, because the cluster virtual orbital is a linear combination of crystal virtual orbitals; the cluster occupied orbital is a linear combination of crystal occupied orbitals; and the crystal occupied and virtual orbitals in the crystal atomic basis are orthogonal to each other.…”

Section: Tutorial Reviews Wwwq-chemorgmentioning

confidence: 99%

“…The molecular mechanics (MM) force fields, based on empirical potentials describing small vibrations, van der Waals interactions, and so on are used to calculate cluster environment (the outer part of the perturbed region) and cluster-environment interaction. The QM/MM method combines quantum mechanical description accuracy and the low computational cost of molecular mechanics; therefore, it is widely used in organic and no-organic systems investigations [32,33] and in solids for modeling defects, [34][35][36] excitations, [37] properties, [38][39][40] interfaces, [41] future molecular devices, [42] and so on.The detailed review of embedding methods can be found in the recently published papers. [43][44][45][46] A comprehensive review of different models applicability for description of the real crystals bulk and surface properties can be found in.…”

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Wave‐function‐based embedding potential for ion‐covalent crystals

Abarenkov

Boyko

2015

Int J of Quantum Chemistry

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Many important properties of crystals are the result of the local defects. However, when one address directly the problem of a crystal with a local defect one must consider a very large system despite the fact that only a small part of it is really essential. This part is responsible for the properties one is interested in. By extracting this part from the crystal one obtains a so-called cluster. At the same time, properties of a single cluster can deviate significantly from properties of the same cluster embedded in crystal. In many cases, a single cluster can even be unstable. To bring the state of the extracted cluster to that of the cluster in the crystal one must apply a so-called embedding potential to the cluster. This article discusses a case study of embedding for ion-covalent crystals. In the case considered, the embedding potential has two qualitatively different components, a long-range (Coulomb), and a short-range. Different methods should be used to generate different components. A number of approximations are used in the method of generating an embedding potential. Most of these approximations are imposed to make the equations and their derivation simple and these approximations can be easily lifted. Besides, the one-determinant approximation for the wave function is used. This is a reasonably good approximation for ion-covalent systems with closed shells, which simplifies the problem considerably and makes it tractable. All employed approximations are explicitly stated and discussed. Every component of generation methods is described in details. The proofs of used statements are provided in a relevant appendix. V C 2015 Wiley Periodicals, Inc. DOI: 10.1002/qua.25041Introduction An immediate solution of the Schroedinger equation for a real crystal is impossible due to an enormous number of particles in the system and a complicated system structure. However, a real crystal consists of similar, almost identical, repeating parts. Therefore, one can substitute a real crystal with its model as an infinite system with translational symmetry. This model is usually referred to as a perfect crystal. The first methods which were applied to a perfect crystal problem are: the WignerSeitz cell method, [1,2] the tight-binding method, [3,4] the orthogonalized plane wave method, [5] the augmented plane wave method, [6] the Korringa-Kohn-Rostoker method [7,8] and their modifications. There are, at present, a wide variety of methods that can be used to calculate the perfect crystals properties. However, many technologically important crystal properties are the result of crystal defects and impurities. These defects and impurities break down the perfect crystal translational symmetry. Many of these defects are local and their properties are determined by a comparatively small region of the crystal. Although the actual region is small, it is still part of the large system. There are two general approaches to this problem. One of them uses the well-developed methods of band structure calculations. The system is accord...

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Structure and properties of oxygen centers in CaF2crystals fromab initioembedded cluster calculations

Cited by 22 publications

References 66 publications

Spectra of divalent samarium in LaF3 crystals

Spectra of divalent samarium in LaF3 crystals

First Principle Calculation of $4{\rm f}^{\rm n}\rightarrow 4{\rm f}^{({\rm n}-1)}5{\rm d}$ Absorption Spectra of ${\rm Ce}^{3+}$ and ${\rm Pr}^{3+}$ Ions in Alkaline Earth Fluorides

Wave‐function‐based embedding potential for ion‐covalent crystals

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