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Valencies of Mn impurities in ZnO

Published online by Cambridge University Press:  15 March 2011

L. Petit ,
T. C. Schulthess ,
A. Svane ,
W.M. Temmerman  and
Z. Szotek
L. Petit
Affiliation:
Computer Science and Mathematics Division, and Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
T. C. Schulthess
Affiliation:
Computer Science and Mathematics Division, and Center for Computational Sciences, Oak Ridge National Laboratory, Oak Ridge, TN 37831, USA
A. Svane
Affiliation:
Institute of Physics and Astronomy, University of Aarhus, DK-8000 Aarhus C, Denmark
W.M. Temmerman
Affiliation:
Daresbury Laboratory, Daresbury, Warrington WA4 4AD, UK
Z. Szotek
Affiliation:
Daresbury Laboratory, Daresbury, Warrington WA4 4AD, UK
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Abstract

We use the self-interaction corrected (SIC) local spin-density (LSD) approximation to investigate the groundstate valency configuration of Mn impurities in p-type ZnO. In Zn1−xMnxO, we find the localized Mn2+ configuration to be preferred energetically. When codoping Zn1−xMnxO with N, we find that four d-states stay localized at the Mn site, while the remaining d-electron charge transfers into the hole states at the top of the valence bands. If the Mn concentration [Mn] is equal to the N concentration [N], this results in a scenario without carriers to mediate long range order. If on the other hand [N] is larger than [Mn], the N impurity band is not entirely filled, and carrier mediated ferromagnetism becomes theoretically possible.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 825: Symposium G – Semiconductor Spintronics , 2004 , G2.9
Copyright
Copyright © Materials Research Society 2004

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References

[1] Wolf, S. A., Awschalom, D. D., Buhrman, R. A., Daughton, J. M., Molnaŕ, S. von, Roukes, M. L., Chtchelkanova, A. Y., and Treger, D. M., Science 294, 1488 (2001).Google Scholar
[2] Fukumura, T., Jin, Zhengwu, Ohtomo, A., Koinuma, H., and Kawasaki, M., Appl. Phys. Lett. 75, 3366 (1999).Google Scholar
[3] Fukumura, T., Jin, Zhengwu, Kawasaki, M., Shono, T., Hasegawa, T., Koshihara, S., and Koinuma, H., Appl. Phys. Lett. 78, 958 (2001).Google Scholar
[4] Tiwari, A., Jin, C., Kvit, A., Kumar, D., Muth, J. F., and Narayan, J., Solid State Commun. 121, 371 (2002).Google Scholar
[5] Sharma, P., Gupta, A., Rao, K. V., Owens, F. J., Sharma, R., Ahuja, R., Guillen, J. M. O., Johansson, B., and Gehring, G. A., Nature materials 2, 673 (2003).Google Scholar
[6] Lawes, G., Ramirez, A. P., Risbud, A. S., and Seshadri, Ram, cond-mat/0403196.Google Scholar
[7] Kim, Y. M., Yoon, M., Park, I.-W., Park, Y. J., and Lyou, Jong H., Solid State Commun. 129, 175 (2004).Google Scholar
[8] Joseph, M., Tabata, H., and Kawai, T., Jpn. J. Appl. Phys. 38, L1205 (1999).Google Scholar
[9] Dietl, T., Ohno, H., Matsukura, F., Cibert, J., and Ferrand, D., Science 287, 1019 (2000).Google Scholar
[10] Sato, K., and Katayama-Yoshida, H., Semicond. Sci. Technol. 17, 367 (2002).Google Scholar
[11] Spaldin, N. A., Phys. Rev. B 69, 125201 (2004).Google Scholar
[12] Uspenskii, Yu., Kulatov, E., Mariette, H., Nakayama, H., and Ohta, H., JMMM 258–259, 248 (2003).Google Scholar
[13] Svane, A., Phys. Rev. B 53, 4275 (1996).Google Scholar
[14] Temmerman, W. M., Svane, A., Szotek, Z. and Winter, H., in Electronic Density Functional Theory: Recent Progress and New Directions, eited by Dobson, J. F., Vignale, G. and Das, M. P. (Plenum, New York, 1998), p. 327.Google Scholar
[15] Zunger, A., Perdew, J. P., and Oliver, G. L., Solid State Commun. 34, 933 (1980).Google Scholar
[16] Dorain, P. B., Phys. Rev. 112, 1058 (1985).Google Scholar