Impurity Effect on Charge and Spin Density in α-Fe - Comparison between Cellular Model, Ab Initio Calculations and Experiment

• Authors: A. Błachowski , U. Wdowik
• Languages of publication: EN

Abstracts

EN

The influence of the impurity substituted on the regular site in the BCC α-Fe on charge and spin density on the adjacent iron nuclei has been studied by the ab initio method within framework of the full-potential linearized augmented plane-wave formalism applying density functional theorem. Results were correlated with the phenomenological cellular atomic model of Miedema and van der Woude and with the Mössbauer spectroscopy experimental data.

Keywords

EN

75.50.Bb; 31.15.A-; 76.80.+y

Discipline

• 76.80.+y: Mössbauer effect; other γ-ray spectroscopy(see also 33.45.+x Mössbauer spectra—in atomic and molecular physics; for biophysical applications, see 87.64.kx; for chemical analysis applications, see 82.80.Ej)
• 31.15.A-: Ab initiocalculations
• 75.50.Bb: Fe and its alloys

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2011
• Volume: 119
• Issue: 1
• Pages: 24-27

Dates

published

2011-01

Contributors

author

A. Błachowski

• Mössbauer Spectroscopy Division, Institute of Physics, Pedagogical University, Podchorążych 2, PL-30-084 Kraków, Poland

author

U. Wdowik

• Applied Computer Science Division, Institute of Technology, Pedagogical University, Podchorążych 2, PL-30-084 Kraków, Poland

References

• 1. A. Błachowski, Acta Phys. Pol. A 114, 1563 (2008)
• 2. A.R. Miedema, F. van der Woude, Physica 100B, 145 (1980)
• 3. A.R. Miedema, Physica B 182, 1 (1992)
• 4. I. Vincze, A.T. Aldred, Solid State Commun. 17, 639 (1975)
• 5. S.M. Dubiel, W. Zinn, Phys. Rev. B 26, 1574 (1982)
• 6. S.M. Dubiel, W. Zinn, J. Magn. Magn. Mater. 28, 261 (1982)
• 7. S.M. Dubiel, Phys. Rev. B 48, 4148 (1993)
• 8. J. Cieślak, S.M. Dubiel, J. Alloys Compd. 350, 17 (2003)
• 9. S.M. Dubiel, W. Zinn, J. Magn. Magn. Mater. 37, 237 (1983)
• 10. S.M. Dubiel, J. Żukrowski, J. Magn. Magn. Mater. 23, 214 (1981)
• 11. I. Vincze, I.A. Campbell, J. Phys. F: Met. Phys. 3, 647 (1973)
• 12. J. Chojcan, Hyperfine Interact. 156/157, 523 (2004)
• 13. S.M. Dubiel, W. Zinn, Phys. Rev. B 28, 67 (1983)
• 14. I. Vincze, A.T. Aldred, Phys. Rev. B 9, 3845 (1974)
• 15. S.M. Dubiel, W. Znamirowski, Hyperfine Interact. 9, 477 (1981)
• 16. S.M. Dubiel, W. Zinn, Phys. Rev. B 30, 3783 (1984)
• 17. S.M. Dubiel, J. Magn. Magn. Mater. 69, 206 (1987)
• 18. S.M. Dubiel, Phys. Rev. B 37, 1429 (1988)
• 19. A. Błachowski et al. - unpublished
• 20. A. Błachowski, K. Ruebenbauer, J. Żukrowski, J. Przewoźnik, J. Alloys Compd. 455, 47 (2008)
• 21. A. Błachowski, K. Ruebenbauer, J. Żukrowski, Phys. Status Solidi B 242, 3201 (2005)
• 22. A. Błachowski, K. Ruebenbauer, J. Żukrowski, J. Przewoźnik, J. Alloys Compd. 482, 23 (2009)
• 23. A. Błachowski, K. Ruebenbauer, J. Żukrowski, Phys. Rev. B 73, 104423 (2006)
• 24. A. Błachowski, K. Ruebenbauer, J. Żukrowski, J. Alloys Compd. 477, 4 (2009)
• 25. A. Błachowski, K. Ruebenbauer, J. Żukrowski, Phys. Scr. 70, 368 (2004)
• 26. A. Błachowski, K. Ruebenbauer, J. Żukrowski, Nukleonika 49, S67 (2004)
• 27. A. Błachowski, K. Ruebenbauer, J. Żukrowski, J. Alloys Compd. 464, 13 (2008)
• 28. A. Błachowski, K. Ruebenbauer, J. Przewoźnik, J. Żukrowski, J. Alloys Compd. 458, 96 (2008)
• 29. G. Kresse, J. Furthmüller, Computer code VASP, http://cms.mpi.univie.ac.at/vasp/; G. Kresse, J. Furthmüller, Phys. Rev. B 54, 11169 (1996)
• 30. P. Blaha, K. Schwarz, G.K.H. Madsen, K. Kvasnicka, J. Luitz, Computer code WIEN2k, http://www.wien2k.at; K. Schwarz, P. Blaha, G.K.H. Madsen, Comput. Phys. Commun. 147, 71 (2002)
• 31. U.D. Wdowik, K. Ruebenbauer, Phys. Rev. B 76, 155118 (2007)
• 32. A. Błachowski, U.D. Wdowik, K. Ruebenbauer, J. Alloys Compd. 485, 36 (2009)

Identifiers

DOI

10.12693/APhysPolA.119.24