Abstract
We present first-principles calculations of hyperfine fields of heavy impurities in bcc Fe. In particular, the effect of lattice relaxations on the calculated hyperfine fields are studied. The calculations are based on a full-potential Korringa–Kohn–Rostoker Green's-function method for defects and employ the local spin-density approximation for the exchange and correlation effects. The calculated lattice relaxations around the 5sp and 6sp impurities in Fe are found to be relatively small, for the first and second nearest neighbor shells less than 6% of the nearest neighbor distance. Also the estimated relative volume changes induced by the sp impurities are found to be around 60–95% of the elementary volume of Fe, surprisingly small in view of the large atomic volumes of the impurities. The calculated hyperfine fields of 5sp and 6sp elements are compared with available experimental data and it is shown that the inclusion of lattice relaxations in the calculation improves the agreement with experiments.
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References
Krane, K. S., Hyp. Interact. 15/16 (1983), 1069.
Rao, G. N., Hyp. Interact. 24/25 (1985), 1119.
Ashworth, C. J., Back, P., Ohya, S., Stone, N. J. and White, J. P., Hyp. Interact. 59 (1990), 461.
Will, B., Herzog, P., Paulsen, R., Camps, J., De Moor, P., Schuurmans, P., Severijns, N., Van Geert, A., Vanneste, L., Berkes, I., De Jesus, M., Lindroos, M. and Van Duppen, P., Phys. Rev. B 57 (1998), 11527.
Akai, H., Akai, M., Blügel, S., Zeller, R. and Dederichs, P. H., J. Magn. Magn. Mater. 45 (1984), 291.
Akai, M., Akai, H. and Kanamori, J., J. Phys. Soc. Japan 54 (1985), 4246, 4257; 56 (1987), 1064.
Akai, H., Akai, M., Blügel, S., Drittler, B., Ebert, H., Terakura, K., Zeller, R. and Dederichs, P. H., Progr. Theoret. Phys. Suppl. 101 (1990), 11.
Vosko, S. H., Wilk, L. and Nusair, M., Canad. J. Phys. 58 (1980), 1200.
Ceperley, D. M. and Alder, B. J., Phys. Rev. Lett. 45 (1980), 566.
Papanikolaou, N., Zeller, R., Dederichs, P. H. and Stefanou, N., Phys. Rev. B 55 (1997), 4157.
Blügel, S., Akai, H., Zeller, R. and Dederichs, P. H., Phys. Rev. B 35 (1987), 3271.
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Korhonen, T., Settels, A., Papanikolaou, N. et al. Effect of Lattice Relaxations on the Hyperfine Fields of Heavy Impurities in Fe. Hyperfine Interactions 133, 235–238 (2001). https://doi.org/10.1023/A:1012285229511
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DOI: https://doi.org/10.1023/A:1012285229511