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First-Principles Simulations of Interstitial Atoms in Ionic Solids

Published online by Cambridge University Press:  10 February 2011

E. A. Kotomin ,
A. Svane ,
T. Brudevoll ,
W. Schulz  and
N. E. Christensen
E. A. Kotomin
Affiliation:
Institute of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C, Denmark Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga LV-1063, Latvia
A. Svane
Affiliation:
Institute of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C, Denmark
T. Brudevoll
Affiliation:
Institute of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C, Denmark
W. Schulz
Affiliation:
Institute of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C, Denmark
N. E. Christensen
Affiliation:
Institute of Physics and Astronomy, Aarhus University, DK-8000 Aarhus C, Denmark
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Extract

The atomic and electronic structure of the radiation-induced interstitial atoms in MgO and KCl crystals representing two broad classes of ionic solids are calculated and compared. The first-principles full potential LMTO method is applied to a 16-atom supercell. For both crystals the energetically most favourable configuration is a dumbbell centered at a regular anion site. Its (110) and (111) orientations are very close in energy which permits the dumbbell to rotate easily on a lattice site. The mechanism and the relevant activation energy for thermally activated diffusion hops from the dumbbell equilibrium position to the cube face and cube center are discussed in the light of the available experimental data for MgO. In order to interpret recent experimental data on Raman spectroscopy, the local vibrational frequences are calculated for the dumbbell in KCl (the so-called H center). A strong coupling is found between its stretching molecular mode and the breathing mode of the nearest cations whose frequency is predicted.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 509
Copyright
Copyright © Materials Research Society 1996

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References

[1] Zinkle, S. J., Nucl. Instr. Meth., B 91, 234 (1994).Google Scholar
[2] Valbis, J. and Itoh, N., Rad. Eff. Def. Solids, 116, 171 (1991). F. W. Clinard and L. W. Hobbs, in: Physics of Radiation Effects in Crystals, edited by R. S. Johnson and A. N. Orlov (North Holland, Amsterdam, 1986), p.387; J. H. Crawford Jr., Nucl. Instr. Meth. B1, 159 (1984).Google Scholar
[3] Kinoshita, C., Isobe, Y., Abe, H., Denda, Y., and Sonoda, T., J. Nucl. Mater., 206, 341 (1993); C. Kinoshita, K. Hayashi, and T.E. Mitchell, Advances in Ceramics 10, 490 (1989).Google Scholar
[4] Kanert, O. and Spaeth, J.-M. (Eds.), Defects in Insulating Crystals (World Scientific, Singapore, 1993).Google Scholar
[5] Song, K. S. and Williams, R. T., Self-Trapped Excitons (Springer Series in Solid State Sciences, 105, 1993); J.-M. Spaeth, J. R. Niklas, and R. H. Bartram, Structural Analysis of Point Defects in Solids (Springer Series in Solid State Sciences, 43, 1992).Google Scholar
[6] Kotomin, E. A., Puchin, V. E., and Jacobs, P. W. M., Phil.Mag. 68, 1359 (1993).Google Scholar
[7] Scholz, C. and Ehrhart, P., Proc. Mater. Res. Soc. Symp., 279, 427 (1993).Google Scholar
[8] Suzuki, T., Tanimura, K., and Itoh, N., Phys. Rev. B48, 9298 (1993).Google Scholar
[9] Methfessel, M., Phys. Rev. B38, 1537 (1988); M. Methfessel, C. O. Rodriguez, and O. K. Andersen, Phys. Rev. B40, 2009 (1989).Google Scholar
[10] Jones, R. and Gunnarsson, O., Rev. Mod. Phys. 61, 689 (1989).Google Scholar
[11] Korotin, M. A., Postnikov, A. V., Neumann, T., Borstel, G., Anisimov, V. I., and Methfessel, M. M., Phys. Rev. B49, 6548 (1994).Google Scholar
[12] Vita, A. De, Gillan, M. J., Lin, J. S., Payne, M. C., Śtich, I., and Clarke, L. J., Phys. Rev. B 46, 12964 (1992).Google Scholar
[13] Causá, M., Dovesi, R., Pisani, C., and Roetti, C., Phys. Rev. B33, 1308 (1990).Google Scholar
[14] Shluger, A. L., Puchin, V. E., Suzuki, T., Tanimura, K., and Itoh, N., Phys. Rev. B51, (1995).Google Scholar
[15] Puchin, V. E., Shluger, A. L., Tanimura, K., and Itoh, N., Phys. Rev. B47, 6226 (1993).Google Scholar
[16] Jacobs, P. W. M. and Kotomin, E. A., Abst. Int. Conf. Radiation Effects in Insulators, Catania, 1995, p. 20.Google Scholar