Manganese Impurity in Boron Nitride and Gallium Nitride


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We carried out a theoretical investigation on the properties of manganese impurity centers in cubic boron and gallium nitrides. The calculations were performed using the all electron spin-polarized full-potential linearized augmented plane wave methodology. Our results indicate that manganese in boron nitride, in a neutral charge state, is energetically more favorable in a divacancy site as compared to a substitutional cation site. We present the results on stability, spin states, impurity magnetic moment, hyperfine parameters, and formation and transition energies of manganese at the divacancy site in several charge states.



Materials Science Forum (Volumes 483-485)

Edited by:

Dr. Roberta Nipoti, Antonella Poggi and Andrea Scorzoni




L. V.C. Assali et al., "Manganese Impurity in Boron Nitride and Gallium Nitride", Materials Science Forum, Vols. 483-485, pp. 1047-1050, 2005

Online since:

May 2005




[1] T. Dietl, H. Ohno, F. Matsukura, J. Cibert, and D. Ferrand: Science Vol. 287 (2000), p.1019.

[2] S. A. Chambers and Y. K. Yoo: MRS Bull. Vol. 28 (2003), p.706.

[3] S. C. Erwin and C. S. Hellberg: Phys. Rev. B Vol. 68 (2003), p.245206.

[4] R. Larico, L. V. C. Assali, W. V. M. Machado, and J. F. Justo: to be published.

[5] P. B. Mirkarimi, K. F. McCarty, and D. L. Medlin: Mater. Sci. Eng. R Vol. 21 (1997), p.47.

[6] J. P. Perdew, K. Burke, and M. Ernzerhof: Phys. Rev. Lett. Vol 77 (1996), p.3865.

[7] P. Blaha, K. Schwarz, and J. Luitz: WIEN97, A Full Potential Linearized Augmented Plane Wave Package for Calculating Crystal Properties (Karlheinz Schwarz, Techn. Univ. Wien, 1999).

[8] H. J. Monkhorst and J. D. Pack: Phys. Rev. B Vol. 13 (1976), p.5188.

[9] R. H. Wentorf: J. Chem. Phys. Vol. 26 (1957), p.956.

[10] T. Lei, T. D. Moustakas, R. J. Graham, Y. He, and S. J. Berkowitz: J. Appl. Phys. Vol. 71 (1992), p.4933.

[11] F. Ayres, W. V. M. Machado, J. F. Justo, and L. V. C. Assali: Physica B Vol. 340-342 (2003), p.918.

[12] L. V. C. Assali, W. V. M. Machado, and J. F. Justo: Phys. Rev. B Vol. 69 (2004), p.155212.

[13] R. Larico, L. V. C. Assali, W. V. M. Machado, and J. F. Justo: Appl. Phys. Lett. Vol. 84 (2004), p.720.