Crystal band structure from the embedded cluster

Boyko, Maksim A.; Abarenkov, I. V.

doi:10.1002/qua.24410

Cited by 4 publications

(7 citation statements)

References 18 publications

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“…The embedding potential was constructed by the method proposed in [30,32,33]. This method is applicable to any ion-covalent crystals with a low electron density of cations.…”

Section: Discussionmentioning

confidence: 99%

“…In [34], hybrid atomic orbitals were used as the orbitals of the nearest cluster environment. In the present work, similar to [32,33], the nearest environment is modeled using a simplified scheme. The bond orbitals of all atoms belonging to the cluster are constructed.…”

Section: Far and Near Environment Potentialsmentioning

confidence: 99%

“…The electron charges on these orbitals were replaced by point charges, which were positioned at the sites of the boundary atoms. The procedure of determination of these charges is described in detail in [33].…”

Section: Far and Near Environment Potentialsmentioning

confidence: 99%

“…To date, there exist different implementations of this general approach and its modifications based on the density functional method [25][26][27][28][29]. The embedding potential used in this work and developed previously in [30][31][32][33] consists of two parts. The first part is due to all atoms of the crystal outside the particular cluster.…”

Section: Introductionmentioning

confidence: 99%

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Application of the embedding potential method in calculations of the electronic structure and X-ray emission spectra of crystal MgO clusters

2015

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K and L X-ray emission spectra of Mg atoms in a MgO crystal are calculated. The wave functions and energies of the crystal needed for calculating the intensities of these spectra are obtained in calculations of crystalline clusters by the embedding potential method. In this method, a finite cluster is considered instead of an infinite crystal and the effect of the crystalline environment on the cluster is simulated by a potential that is usually called the "embedding potential." The electronic structure of clusters of different sizes and geometries in the embedding potential field is calculated by the Hartree-Fock and density functional methods. Qualitative agreement between calculated spectra and experimental data testifies that the embedding potential correctly describes the effect of the crystalline environment on the cluster.

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“…The embedding potential was constructed by the method proposed in [30,32,33]. This method is applicable to any ion-covalent crystals with a low electron density of cations.…”

Section: Discussionmentioning

confidence: 99%

Section: Far and Near Environment Potentialsmentioning

confidence: 99%

Section: Far and Near Environment Potentialsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Application of the embedding potential method in calculations of the electronic structure and X-ray emission spectra of crystal MgO clusters

2015

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“…This approach was applied to the ZrO 2 high-temperature cubic phase band structure calculations. [76] Several clusters with Zr border atoms containing neighbors up the fifth order including were calculated with the Coulomb embedding potential. The obtained band structure shown in Figure 14 is in good agreement with obtained in [77] and [78] .…”

Section: Tutorial Reviews Wwwq-chemorgmentioning

confidence: 99%

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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Embedding Methods in Materials Discovery

Huang

Govind

Kowalski

2018

Computational Materials Discovery

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This chapter reviews a class of methods that allow for high accuracy and lift the constraints imposed by the periodic boundary conditions. Known under the generic name of the embedded cluster approach, this group of methods stems from the molecular perspective on matter, i.e., all materials are finite and can be represented using a finite collections of atoms, subjected to the boundary conditions that reproduce the rest of the system that is not necessarily periodic. We then give a few examples of using these methods in materials modeling and offer an outlook for the future.

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Crystal band structure from the embedded cluster

Cited by 4 publications

References 18 publications

Application of the embedding potential method in calculations of the electronic structure and X-ray emission spectra of crystal MgO clusters

Application of the embedding potential method in calculations of the electronic structure and X-ray emission spectra of crystal MgO clusters

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

Embedding Methods in Materials Discovery

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