Skip to main content
SpringerLink
Log in

Comparative Study of the Magnetic Structure of BaFe2As2 Doped with Co or Ni

  • Original Paper
  • Published:
Journal of Superconductivity and Novel Magnetism Aims and scope Submit manuscript

Abstract

We present a comparative study of the electronic structure of pure, Co-doped, and Ni-doped BaFe2As2. The calculations were performed by the embedded cluster method at the electron correlation level (ECM-MP2). The orbital population analysis reveals that doping with Co or Ni introduces, in both cases, a considerable transfer of charge from cations toward the anions and a transfer of spin density in the opposite direction that reflects an independence of spin and charge in non-relativistic approach. In both doping, we note the presence of spinless electron on the 3d orbitals. On the other hand, both doping cases differ in the local magnetic order: Co induces a local antiferromagnetic order along the b axis of the crystalline structure, while Ni maintains the ferromagnetic order along this axis. In the Co-doped compound, the frustration of magnetic state and formation of spinless electrons correspond to some properties of the Anderson RVB model of superconductivity.

This is a preview of subscription content, log in via an institution to check access.

Access this article

Log in via an institution

Price excludes VAT (USA)
Tax calculation will be finalised during checkout.

Instant access to the full article PDF.

Institutional subscriptions

Fig. 1
Fig. 2
Fig. 3

Similar content being viewed by others

References

  1. Kamihara, Y., Watanabe, T., Hirano, M., Hosono, H.: J. Am. Chem. Soc. 130, 3296 (2008)

    Article  Google Scholar 

  2. Takahashi, H., et al.: Nature (London) 453, 376 (2008)

    Article  ADS  Google Scholar 

  3. Stewart, R.G.: Rev. Mod. Phys. 83, 1589 (2011)

    Article  ADS  Google Scholar 

  4. Rotter, M., et al.: Phys. Rev. B78, 020503 (2008)

    Article  ADS  Google Scholar 

  5. Huang, Q., et al.: Phys. Rev. Lett. 101, 257003 (2008)

    Article  ADS  Google Scholar 

  6. Su, Y., et al.: Phys. Rev. B79, 064504 (2009)

    Article  ADS  Google Scholar 

  7. Leithe-Jasper, A., Schnelle, W., Geibel, C., Rosner, H.: Phys. Rev. Lett. 101, 207004 (2008)

    Article  ADS  Google Scholar 

  8. Sefat, A.S., et al.: Phys. Rev. Lett. 101, 117004 (2008)

    Article  ADS  Google Scholar 

  9. Nishikubo, Y., et al.: J. Phys. Soc. Jpn. 79, 095002 (2010)

    Article  ADS  Google Scholar 

  10. Sefat, A.S., et al.: Phys. Rev. B79, 224524 (2009)

    Article  ADS  Google Scholar 

  11. Sefat, A.S., et al.: Phys. Rev. B85, 024503 (2012)

    Article  ADS  Google Scholar 

  12. Texier, Y., et al.: Eur. Phys. Lett. 99, 17002 (2012)

    Article  ADS  Google Scholar 

  13. Canfield, P.C., et al.: Phys. Rev. B80, 060501 (2009)

    Article  ADS  Google Scholar 

  14. Mun, E.D., et al.: Phys. Rev. B80, 054517 (2009)

    Article  ADS  Google Scholar 

  15. Laplace, Y., et al.: Phys. Rev. B86, 020510 (2012)

    Article  ADS  Google Scholar 

  16. Singh, D.J., Du, M.H.: Phys. Rev. Lett. 100, 237003 (2008)

    Article  ADS  Google Scholar 

  17. Mazin, I.I., Singh, D.J., Johannes, M.D., Du, M.H.: Phys. Rev. Lett. 101, 057003 (2008)

    Article  ADS  Google Scholar 

  18. Mazin, I.I., Schmalian, J.: Physica C469, 614 (2009)

    Article  ADS  Google Scholar 

  19. Wang, F., Lee, D. -H.: Science 332, 200 (2011)

    Article  ADS  Google Scholar 

  20. Norman, M.R.: Science 332, 196 (2011)

    Article  ADS  Google Scholar 

  21. Kuroki, K., et al.: Phys. Rev. Lett. 101, 087004 (2008)

    Article  ADS  Google Scholar 

  22. Kontani, H., Onari, S.: Phys. Rev. Lett. 104, 157001 (2015)

    Article  ADS  Google Scholar 

  23. Si, Q., Abrahams, E.: Phys. Rev. Lett. 101, 076401 (2008)

    Article  ADS  Google Scholar 

  24. Seo, K., Bernevig, B.A., Hu, J.P.: Phys. Rev. Lett. 101, 206404 (2008)

    Article  ADS  Google Scholar 

  25. Chen, W.-Q., Yang, K.-Y., Zhou, Y., Hang, F.-C.: Phys. Rev. Lett. 102, 047006 (2009)

    Article  ADS  Google Scholar 

  26. Lee, P.A., Nagaosa, N., Wen, X.-G.: Rev. Mod. Phys. 78, 17 (2006)

    Article  ADS  Google Scholar 

  27. Anderson, P.W.: Science 235, 1196 (1987)

    Article  ADS  Google Scholar 

  28. Kivelson, S.A., Rokhsar, D.S., Sethna, J.P.: Phys. Rev. B35, 8865 (1987)

    Article  ADS  Google Scholar 

  29. Anderson, P.W., Baskaran, G., Zou, Z., Hsu, T.: Phys. Rev. Lett. 58, 2790 (1987)

    Article  ADS  Google Scholar 

  30. Anderson, P.W., Schrieffer, R.: Phys. Today 44, 54 (1991)

    Article  Google Scholar 

  31. Poilblanc, D., Corboz, P. h., Schuch, N., Cirac, J.I.: Phys. Rev. B89, 241106 (2014)

    Article  ADS  Google Scholar 

  32. Gosvami, P., Yu, R., Si, Q., Abrahams, E.: Phys. Rev. B84, 155108 (2011)

    Article  ADS  Google Scholar 

  33. Yao, D.X., Carlson, E.W.: Phys. Rev. B78, 052507 (2008)

    Article  ADS  Google Scholar 

  34. Basov, D.N., et al.: Rev. Mod. Phys. 83, 471 (2011)

    Article  ADS  Google Scholar 

  35. Yin, Z.P., Haule, K., Kotliar, G.: Nat. Mater. 10, 932 (2011)

    Article  ADS  Google Scholar 

  36. Schafgans, A.A., et al.: Phys. Rev. Lett. 108, 147002 (2012)

    Article  ADS  Google Scholar 

  37. Georges, A., de’ Medici, L., Mravlje, J.: Annu. Rev. Condens. Matter Phys. 4, 137 (2013)

    Article  ADS  Google Scholar 

  38. Aron, C., Kotliar, G.: Phys. Rev. B91(R), 041110 (2015)

    Article  ADS  Google Scholar 

  39. Pratt, D.K., et al.: Phys. Rev. Lett. 103, 087001 (2009)

    Article  ADS  Google Scholar 

  40. Liu, M., et al.: Nat. Phys. 8, 376 (2012)

    Article  Google Scholar 

  41. Soullard, J., Perez-Enriquez, R., Kaplan, I.G.: Phys. Rev. B91, 184517 (2015)

    Article  ADS  Google Scholar 

  42. Ni, N., et al.: Phys. Rev. B78, 214515 (2008)

    Article  ADS  Google Scholar 

  43. Lester, C., et al.: Phys. Rev. B79, 144523 (2009)

    Article  ADS  Google Scholar 

  44. Nandi, S., et al.: Phys. Rev. Lett. 104, 057006 (2010)

    Article  ADS  Google Scholar 

  45. Fernandes, R.M., Abrahams, E., Schmalian, J.: Phys. Rev. Lett. 107, 217002 (2011)

    Article  ADS  Google Scholar 

  46. Fernandes, R.M., Maiti, S., Wölfle, P., Chubukov, A.V.: Phys. Rev. Lett. 111, 5700 (2013)

    Google Scholar 

  47. Dioguardi, A.P., et al.: Phys. Rev. Lett. 111, 207201 (2013)

    Article  ADS  Google Scholar 

  48. Lu, X., et al.: Phys. Rev. Lett. 110, 257001 (2013)

    Article  ADS  Google Scholar 

  49. Lu, X., et al.: Phys. Rev B90, 024509 (2014)

    Article  ADS  Google Scholar 

  50. Kaplan, I.G., Soullard, J., Hernandez-Cobos, J., Pandey, R.: J. Phys.: Condens. Matter 11, 1049 (1999)

    ADS  Google Scholar 

  51. Kaplan, I.G., Hernandez-Cobos, J., Soullard, J.: Quantum Systems in Chemistry and Physics, pp 143–158. Kluwer Academic, Dordrecht (2000)

    Google Scholar 

  52. Kaplan, I.G., Soullard, J., Hernandez-Cobos, J.: Phys. Rev. B65, 214509 (2002)

    Article  ADS  Google Scholar 

  53. Kaplan, I.G.: Intermolecular Interactions. Physical Picture, Computational Methods and Model Potentials, p 367. John Wiley & Sons, Chichester (2006)

    Book  Google Scholar 

  54. Huang, Y., et al.: Sci. Rep. 5, 12750 (2015). doi:10.1038/srep12750

    Article  ADS  Google Scholar 

  55. Hirayama, N., et al.: Jpn. J. Appl. Phys. 54, 07 JC05 (2015)

    Article  Google Scholar 

  56. Hong, J., et al.: Nat. Commun. 6, 6293 (2015). doi:10.1038/ncomms7293

    Article  ADS  Google Scholar 

  57. Giannozzi, P., et al.: J. Phys: Condens. Matter 21, 395502 (2009)

    Google Scholar 

  58. Giannozzi, P. arXiv:0906.2569

  59. Frisch, M.J., et al.: Gaussian 09 Revision C, vol. 01. Gaussian Inc., Pittsburgh (2009)

    Google Scholar 

  60. Chen, C.-C., et al.: Phys. Rev. B82(R), 100504 (2010)

    Article  ADS  Google Scholar 

  61. Lv, W., Phillips, P.: Phys. Rev. B84, 174512 (2011)

    Article  ADS  Google Scholar 

  62. Nakajima, M., et al.: Proc. Natl. Acad. Sci. (USA) 108, 12238 (2011)

    Article  ADS  Google Scholar 

  63. Ishida, S., et al.: Phys. Rev. Lett. 110, 207001 (2013). J. Am. Chem. Soc. 135, 3158 (2013)

    Article  ADS  Google Scholar 

  64. Chu, J.-H., Kuo, H.-H., Analytis, J.G., Fisher, I.R.: Science 337, 710 (2012)

    Article  ADS  Google Scholar 

  65. Qureshi, N., et al.: Phys. Rev. B86(R), 060410 (2012)

    Article  ADS  Google Scholar 

  66. Evtushinsky, D.V.: Phys. Rev. B89, 064514 (2014)

    Article  ADS  Google Scholar 

Download references

Acknowledgments

The authors thank the DGTIC computer staff for providing access to the MITZLI clusters of Universidad Nacional Autonoma of México.

Author information

Authors and Affiliations

  1. Instituto de Física, UNAM, Apartado Postal 20-364, 01000, Ciudad de México, México

    Jacques Soullard

  2. Instituto de Investigación Materiales, UNAM, Apartado Postal 70-360, 04510, Ciudad de México, México

    Ilya G. Kaplan

Authors
  1. Jacques Soullard
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Ilya G. Kaplan
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Jacques Soullard.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Soullard, J., Kaplan, I.G. Comparative Study of the Magnetic Structure of BaFe2As2 Doped with Co or Ni. J Supercond Nov Magn 29, 3147–3154 (2016). https://doi.org/10.1007/s10948-016-3626-8

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10948-016-3626-8

Keywords

Search

Navigation