DOI: 10.1063/1.430670. Small periodic cluster calculation on point defect problems in hexagonal layered solids

Small periodic cluster calculation on point defect problems in hexagonal layered solids

10.1063/1.430670

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A model is proposed for discussing deep defect levels in covalent solids, based on the representation of the one−electron energies of the crystal by the eigenvalue spectrum of a small periodic cluster of atoms. Calculations of this model by semiempirical MO−LCAO methods for a vacancy problem in hexagonal boron nitride and graphite and substitutional boron impurity in graphite, yield satisfactory results when compared with experimental EPR, thermoluminescence, and thermally−stimulated−currents data.

Bibliography

Zunger, A. (1975). Small periodic cluster calculation on point defect problems in hexagonal layered solids. The Journal of Chemical Physics, 62(5), 1861â1868.

Authors 1

Alex Zunger (first)

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 27, 2003, 4:56 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 8:39 a.m.)
Indexed	1 year, 5 months ago (March 16, 2024, 5:26 a.m.)
Issued	50 years, 6 months ago (March 1, 1975)
Published	50 years, 6 months ago (March 1, 1975)
Published Print	50 years, 6 months ago (March 1, 1975)

Funders 0

None

BibTeX

@article{Zunger_1975, title={Small periodic cluster calculation on point defect problems in hexagonal layered solids}, volume={62}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.430670}, DOI={10.1063/1.430670}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Zunger, Alex}, year={1975}, month=mar, pages={1861–1868} }

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