Skip to main content
SpringerLink
Log in

Hyperfine interactions and electronic structures of BaFe 2 As 2 : a first-principles LDA+U study

  • Published:
Hyperfine Interactions Aims and scope Submit manuscript

Abstract

The hyperfine parameters of hyperfine fields, electric field gradients and isomer shifts at the Fe site are investigated based on the first-principles calculations of the electronic structures using LDA (GGA)+U method in the low-temperature orthorhombic antiferromagnetic phase of undoped BaFe2As2. It is fond that the electric field gradient of Fe nucleus is highly related with the electronic structures close to the Fermi level. Though the addition of negative on-site Coulomb interaction to Fe-3d states improves the calculated magnetic moment of Fe atom and the hyperfine parameters of Fe nucleus when U = −0.1 Ry (−0.08 Ry) for GGA+U (LDA+U) method, a negative U correction does not capture the right physics of this system. The calculations prove the strong coupling between the magnetic, structural and electronic properties in antiferromagnetic BaFe2As2 parent.

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

Similar content being viewed by others

References

  1. Tegel, M., Rotter, M., Weiß, V., Schappacher, F.M., Pöttgen, R., Johrendt, D.: J. Phys. Condens Matter 20, 452201 (2008)

    Article  ADS  Google Scholar 

  2. Tegel, M., Johansson, S., Weiss, V., Schellenberg, I., Hermes, W., Pottgen, R., Johrendt, D.: Europhys. Lett. 84, 67007 (2008)

    Article  ADS  Google Scholar 

  3. Rotter, M., Tegel, M., Johrendt, D.: Phys. Rev. B 78, 020503 (2008)

    Article  ADS  Google Scholar 

  4. Haule, K., Shim, J.H., Kotliar, G.: Phys. Rev. Lett. 100, 226402 (2008)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  6. Yin, Z.P., Lebegue, S., Han, M.J., Neal, B.P., Savrasov, S.Y., Pickett, W.E.: Phys. Rev. Lett. 101, 047001 (2008)

    Article  ADS  Google Scholar 

  7. Lu, D.H., Yi, M., Mo, S.-K., Erickson, A.S., Analytis, J., Chu, J.-H., Singh, D.J., Hussain, Z., Geballe, T.H., Fisher, I.R., Shen, Z.-X.: Nature (London) 455, 81–84 (2008)

    Article  ADS  Google Scholar 

  8. Aktürk, E., Ciraci, S.: Phys. Rev. B 79, 184523 (2009)

    Article  ADS  Google Scholar 

  9. Yildirim, T.: Phys. Rev. Lett. 101, 057010 (2008)

    Article  ADS  Google Scholar 

  10. Coldea, A.I., Fletcher, J.D., Carrington, A., Analytis, J.G., Bangura, A.F., Chu, J.-H., Erickson, A.S., Fisher, I.R., Hussey, N.E., McDonald, R.D.: Phys. Rev. Lett. 101, 216402 (2008)

    Article  ADS  Google Scholar 

  11. Kaneko, K., Hoser, A., Caroca-Canales, N., Jesche, A., Krellner, C., Stockert, O., Geibel, C.: Phys. Rev. B 78, 212502 (2008)

    Article  ADS  Google Scholar 

  12. Zhao, J., Ratcliff, W., II, Lynn, J.W., Chen, G.F., Luo, J.L., Wang, N.L., Hu, J.P., Dai, P.C.: Phys. Rev. B 78, 140504 (2008)

    Article  ADS  Google Scholar 

  13. Reznik, D., Lokshin, K., Mitchell, D.C., Parshall, D., Dmowski, W., Lamago, D., Heid, R., Bohnen, K.-P., Sefat, A.S., McGuire, M.A., Sales, B.C., Mandrus, D.G., Subedi, A., Singh, D.J., Alatas, A., Upton, M.H., Said, A.H., Cunsolo, A., Shvyd’ko, Y., Egami, T.: Phys. Rev. B 80, 214534 (2009)

    Article  ADS  Google Scholar 

  14. Nakamura, H., Hayashi, N., Nakai, N., Machida, M.: J. Phys. Soc. Jpn. 77, 153–158 (2008)

    Article  Google Scholar 

  15. Nakamura, H., Hayashi, N., Nakai, N., Okumura, M., Machida, M.: Phys. C 469, 908–911 (2009)

    Article  ADS  Google Scholar 

  16. Analytis, J.G., McDonald, R.D., Chu, J.-H., Riggs, S.C., Bangura, A.F., Kucharczyk, C., Johannes, M., Fisher, I.R.: Phys. Rev. B 80, 064507 (2009)

    Article  ADS  Google Scholar 

  17. Sjostedt, E., Nordstrom, L., Singh, D.J.: Solid State Commun. 114, 15–20 (2000)

    Article  ADS  Google Scholar 

  18. Schwarz, K., Blaha, P., Madsen, G.K.H.: Comp. Phys. Commun. 147, 71–76 (2002)

    Article  ADS  MATH  Google Scholar 

  19. Perdew, J.P., Burke, K., Ernzerhof, M.: Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  20. Anisimov, V.I., Aryasetiawan, F., Lichtenstein, A.I.: J. Phys. Condens Matter 9, 767–808 (1997)

    Article  ADS  Google Scholar 

  21. Ewings, R.A., Perring, T.G., Bewley, R.I., Guidi, T., Pitcher, M.J., Parker, D.R., Clarke, S.J., Boothroyd, A.T.: Phys. Rev. B 78, 220501 (2008)

    Article  ADS  Google Scholar 

  22. Su, Y., Link, P., Schneidewind, A., Wolf, T., Adelmann, P., Xiao, Y., Meven, M., Mittal, R., Rotter, M., Johrendt, D., Brueckel, T., Loewenhaupt, M.: Phys. Rev. B 79, 064504 (2009)

    Article  ADS  Google Scholar 

  23. Blugel, S., Akai, H., Zeller, R., Dederichs, P.H.: Phys. Rev. B 35, 3271 (1987)

    Article  ADS  Google Scholar 

  24. Aczel, A.A., Baggio-Saitovitch, E., Budko, S.L., Canfield, P.C., Carlo, J.P., Chen, G.F., Dai, P.C., Goko, T., Hu, W.Z., Luke, G.M., Luo, J.L., Ni, N., Sanchez-Candela, D.R., Tafti, F.F., Wang, N.L., Williams, T.J., Yu, W., Uemura, Y.: J. Phys. Rev. B 78, 214503 (2008)

    Article  ADS  Google Scholar 

  25. Huang, Q., Qiu, Y., Bao, W., Green, M.A., Lynn, J.W., Gasparovic, Y.C., Wu, T., Wu, G., Chen, X.H.: Phys. Rev. Lett. 101, 257003 (2008)

    Article  ADS  Google Scholar 

  26. Kasinathan, D., Ormeci, A., Koch, K., Burkhardt, U., Schnelle, W., Leithe-Jasper, A., Rosner, H.: New J. Phys. 11, 025023 (2009)

    Article  Google Scholar 

  27. Schwarz, K., Ambrosch-Draxl, C., Blaha, P.: Phys. Rev. B 42, 2051 (1990)

    Article  ADS  Google Scholar 

  28. Wdowik, U.D., Ruebenbauer, K.: Phys. Rev. B 76, 155118 (2007)

    Article  ADS  Google Scholar 

  29. Giovannetti, G., Kumar, S., Brink, J.: Phys. B 403, 3653–3657 (2008)

    Article  ADS  Google Scholar 

  30. Shimojima, T., Ishizaka, K., Ishida, Y., Katayama, N., Ohgushi, K., Kiss, T., Okawa, M., Togashi, T., Wang, X.-Y., Chen, C.-T., Watanabe, S., Kadota, R., Oguchi, T., Chainani, A., Shin, S.: Phys. Rev. Lett. 104, 057002 (2010)

    Article  ADS  Google Scholar 

  31. Yang, L.X., Zhang, Y., Ou, H.W., Zhao, J.F., Shen, D.W., Zhou, B., Wei, J., Chen, F., Xu, M., He, C., Chen, Y., Wang, Z.D., Wang, X.F., Wu, T., Wu, G., Chen, X.H., Arita, M., Shimada, K., Taniguchi, M., Lu, Z.Y., Xiang, T., Feng, D.L.: Phys. Rev. Lett. 102, 107002 (2009)

    Article  ADS  Google Scholar 

  32. Liu, C., Samolyuk, G.D., Lee, Y., Ni, N., Kondo, T., Santander-Syro, A.F., Bud’ko, S.L., McChesney, J.L., Rotenberg, E., Valla, T., Fedorov, A.V., Canfield, P.C., Harmon, B.N., Kaminski, A.: Phys. Rev. Lett. 101, 177005 (2008)

    Article  ADS  Google Scholar 

  33. Skornyakov, S.L., Efremov, A.V., Skorikov, N.A., Korotin, M.A., Izyumov, Y.A., Anisimov, V.I., Kozhevnikov, A.V., Vollhardt, D.: Phys. Rev. B 80, 092501 (2009)

    Article  ADS  Google Scholar 

  34. Ding, H., Richard, P., Nakayama, K., Sugawara, T., Arakane, T., Sekiba, Y., Takayama, A., Souma, S., Sato, T., Takahashi, T., Wang, Z., Dai, X., Fang, Z., Chen, G.F., Luo, J.L., Wang, N.L.: Europhys. Lett. 83, 47001 (2008)

    Article  ADS  Google Scholar 

  35. Kondo, T., Fernandes, R.M., Khasanov, R., Liu, C., Palczewski, A.D., Ni, N., Shi, M., Bostwick, A., Rotenberg, E., Schmalian, J., Bud’ko, S.L., Canfield, P.C., Kaminski, A.: Phys. Rev. B 81, 060507 (2010)

    Article  ADS  Google Scholar 

  36. Yi, M., Lu, D.H., Analytis, J.G., Chu, J.-H., Mo, S.-K., He, R.-H., Moore, R.G., Zhou, X.J., Chen, G.F., Luo, J.L., Wang, N.L., Hussain, Z., Singh, D.J., Fisher, I.R., Shen, Z.-X.: Phys. Rev. B 80, 024515 (2009)

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Key Laboratory for Magnetism and Magnetic Materials of the Ministry of Education, Department of Physics, Lanzhou UniversityLanzhou, 730000, Gansu, People’s Republic of China

    Hua Pang, Yang Fang & Fashen Li

Authors
  1. Hua Pang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Yang Fang
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Fashen Li
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Hua Pang.

Rights and permissions

Reprints and permissions

About this article

Cite this article

Pang, H., Fang, Y. & Li, F. Hyperfine interactions and electronic structures of BaFe 2 As 2 : a first-principles LDA+U study. Hyperfine Interact 199, 387–396 (2011). https://doi.org/10.1007/s10751-011-0333-5

Download citation

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10751-011-0333-5

Keywords

Search

Navigation