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First-Principles Calculation of Optical Spectra for Transition-Metal Impurities Doped in Zno and Zns

Published online by Cambridge University Press:  10 February 2011

K. Ogasawara ,
T. Ishih ,
F. Oba ,
I. Tanaka  and
H. Adachi
K. Ogasawara
Affiliation:
Department of Materials Science and Engineering, Kyoto University, Sakyo-ku, Kyoto 606-8501, JAPAN, [email protected]
T. Ishih
Affiliation:
Department of Materials Science and Engineering, Kyoto University, Sakyo-ku, Kyoto 606-8501, JAPAN, [email protected]
F. Oba
Affiliation:
Department of Materials Science and Engineering, Kyoto University, Sakyo-ku, Kyoto 606-8501, JAPAN, [email protected]
I. Tanaka
Affiliation:
Department of Energy Science and Technology, Kyoto University, Sakyo-ku, Kyoto 606-8501, JAPAN
H. Adachi
Affiliation:
Department of Materials Science and Engineering, Kyoto University, Sakyo-ku, Kyoto 606-8501, JAPAN, [email protected]
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Abstract

The multiplet structures of Co2+ doped in ZnO, Co2+ doped in ZnS and Ni2+ doped in ZnS are calculated from first principles using the recently developed discrete variational-multielectron (DV-ME) method, in which the matrix elements of electron-electron repulsion are calculated numerically using the molecular orbitals obtained by cluster calculations. The transition probabilities between the multiplet states are also calculated from first principles using the many-electron wave functions obtained by the DV-ME calculations. The optical spectra of these materials are well reproduced, indicating that the effects of covalency and configuration interactions are properly taken into account in the present calculations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 560: Symposium E – Luminescent Materials , 1999 , 341
Copyright
Copyright © Materials Research Society 1999

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References

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