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Molecular Cluster Approach to Small‐Radius Impurity Centres in Solids. / Bandura, A. V.; Evarestov, R. A.

In: physica status solidi (b), Vol. 64, No. 2, 01.01.1974, p. 635-642.

Research output: Contribution to journal › Article › peer-review

Harvard

Bandura, AV & Evarestov, RA 1974, 'Molecular Cluster Approach to Small‐Radius Impurity Centres in Solids', physica status solidi (b), vol. 64, no. 2, pp. 635-642. https://doi.org/10.1002/pssb.2220640226

APA

Bandura, A. V., & Evarestov, R. A. (1974). Molecular Cluster Approach to Small‐Radius Impurity Centres in Solids. physica status solidi (b), 64(2), 635-642. https://doi.org/10.1002/pssb.2220640226

Vancouver

Bandura AV, Evarestov RA. Molecular Cluster Approach to Small‐Radius Impurity Centres in Solids. physica status solidi (b). 1974 Jan 1;64(2):635-642. https://doi.org/10.1002/pssb.2220640226

Author

Bandura, A. V. ; Evarestov, R. A. / Molecular Cluster Approach to Small‐Radius Impurity Centres in Solids. In: physica status solidi (b). 1974 ; Vol. 64, No. 2. pp. 635-642.

BibTeX

@article{57640116b99141f3bad162449690901e,
title = "Molecular Cluster Approach to Small‐Radius Impurity Centres in Solids",
abstract = "The molecular cluster approach to the problem of small‐radius impurity centres in solids is discussed. It is shown that the molecular orbitals obtained for the cluster of host atoms can be connected with the crystalline states only for clusters having the form of a large unit cell. In this case the molecular orbitals of the cluster have the sense of Wannier functions, the appropriate one‐electron energies the sense of mean values of the band energies in the large unit cell scheme of the crystalline state classification. It is found that the cluster model is realistic for solids with narrow (1 to 5 eV) energy bands. The convergence of the results with increasing cluster size is shown for lithium chloride ([LiCl6]5− [Li14Cl13]+, and [Li18, Cl18]0 are considered), the molecular cluster calculations are performed for some alkali halides and the results are compared with those obtained using band structure calculations.",
author = "Bandura, {A. V.} and Evarestov, {R. A.}",
year = "1974",
month = jan,
day = "1",
doi = "10.1002/pssb.2220640226",
language = "English",
volume = "64",
pages = "635--642",
journal = "Physica Status Solidi (B): Basic Research",
issn = "0370-1972",
publisher = "Wiley-Blackwell",
number = "2",

}

RIS

TY - JOUR

T1 - Molecular Cluster Approach to Small‐Radius Impurity Centres in Solids

AU - Bandura, A. V.

AU - Evarestov, R. A.

PY - 1974/1/1

Y1 - 1974/1/1

N2 - The molecular cluster approach to the problem of small‐radius impurity centres in solids is discussed. It is shown that the molecular orbitals obtained for the cluster of host atoms can be connected with the crystalline states only for clusters having the form of a large unit cell. In this case the molecular orbitals of the cluster have the sense of Wannier functions, the appropriate one‐electron energies the sense of mean values of the band energies in the large unit cell scheme of the crystalline state classification. It is found that the cluster model is realistic for solids with narrow (1 to 5 eV) energy bands. The convergence of the results with increasing cluster size is shown for lithium chloride ([LiCl6]5− [Li14Cl13]+, and [Li18, Cl18]0 are considered), the molecular cluster calculations are performed for some alkali halides and the results are compared with those obtained using band structure calculations.

AB - The molecular cluster approach to the problem of small‐radius impurity centres in solids is discussed. It is shown that the molecular orbitals obtained for the cluster of host atoms can be connected with the crystalline states only for clusters having the form of a large unit cell. In this case the molecular orbitals of the cluster have the sense of Wannier functions, the appropriate one‐electron energies the sense of mean values of the band energies in the large unit cell scheme of the crystalline state classification. It is found that the cluster model is realistic for solids with narrow (1 to 5 eV) energy bands. The convergence of the results with increasing cluster size is shown for lithium chloride ([LiCl6]5− [Li14Cl13]+, and [Li18, Cl18]0 are considered), the molecular cluster calculations are performed for some alkali halides and the results are compared with those obtained using band structure calculations.

UR - http://www.scopus.com/inward/record.url?scp=0016093971&partnerID=8YFLogxK

U2 - 10.1002/pssb.2220640226

DO - 10.1002/pssb.2220640226

M3 - Article

AN - SCOPUS:0016093971

VL - 64

SP - 635

EP - 642

JO - Physica Status Solidi (B): Basic Research

JF - Physica Status Solidi (B): Basic Research

SN - 0370-1972

IS - 2

ER -

ID: 43152404