Skip to main content
SpringerLink
Log in

First-principle investigation of the d 0 half-metallic properties in full-Heusler compounds CsAX2 (A = Mg, Ca, Sr, and Ba; X = N, and O)

  • Letters
  • Published:
Journal of the Korean Physical Society Aims and scope Submit manuscript

Abstract

Based on the density functional theory within the generalized-gradient approximation, the electronic structure and magnetic properties of CsAX2 (A = Mg, Ca, Sr, and Ba; X = N, and O) full- Heusler compounds have been studied. The spin-polarized calculations show that CsAN2/CsAO2 are newly designed d 0 half-metals with an integer magnetic moment of 3 μ B /1 μ B in their ferrimagnetic ground states. Importantly, the strong spin-polarization of the p states of N and O atoms is found to be the origin of the magnetic moment and the half-metallicity. Also, the half-metallic gaps of CsAX2 are quite large, thus, the half-metallicity is robust against lattice distortion.

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

References

  1. B. Dieny, V. S. Speriosu, S. S. P. Parkin, B. A. Gurney, D. R. Wilhoit and D. Mauri, Phys. Rev. B 43, 1297 (1991).

    Article  ADS  Google Scholar 

  2. V. Yu. Irkhin and M. I. Katsnelson, Usp. Fiz. Nauk 164, 705 (1994).

    Article  Google Scholar 

  3. R. Fiederling, M. Keim, G. Reuscher, W. Ossau, G. Schmidt, A. Waag and L. W. Molenkamp, Nature (London) 402, 78 (1999).

    Google Scholar 

  4. G. Schmidt, D. Ferrand, L. W. Molenkamp, A. T. Filip and B. J. Van Wees, Phys. Rev. B 62, R4790 (2000).

  5. I. Zutic, J. Fabian and S. Das Sarma, Rev. Mod. Phys. 76, 323 (2004).

    Article  ADS  Google Scholar 

  6. K. Kusakabe, M. Geshi, H. Tsukamoto and N. Suzuki, J. Phys. Condens. Matter 16, S5639 (2004).

  7. M. Sieberer, J. Redinger, S. Khmelevskyi and P. Mohn, Phys. Rev. B 73, 024404 (2006).

  8. G. Y. Gao, K. L. Yao, E. Sasioglu, L. M. Sandratskii, Z. L. Liu and J. L. Jiang, Phys. Rev. B 75, 174442 (2007).

    Article  ADS  Google Scholar 

  9. G. Y. Gao and K. L. Yao, J. Appl. Phys. 106, 053703 (2009).

  10. C. W. Zhang, J. Appl. Phys. 103, 043715 (2008).

  11. C. Zhang and S. Yan, Solid State Commun. 149, 387 (2009).

    Article  ADS  Google Scholar 

  12. U. P. Verma, P. S. Bisht and P. Jensen, Semicond. Sci. Technol. 25, 105002 (2010).

    Article  ADS  Google Scholar 

  13. C. Zhang, S. Yan and L. Hua, Phys. Status Solidi B 245, 201 (2008).

    Article  ADS  Google Scholar 

  14. S. Dong and H. Zhao, Appl. Phys. Lett. 98, 182501 (2011).

    Article  ADS  Google Scholar 

  15. G. Y. Gao, K. L. Yao and M. H. Song, J. Magn. Magn. Mater. 323, 2652 (2011).

    Article  ADS  Google Scholar 

  16. C. W. Zhang, J. Phys. D: Appl. Phys. 41, 085006 (2008).

  17. M. Geshi, K. Kusakabe, H. Nagara and N. Suzuki, Phys. Rev. B 76, 054433 (2007).

  18. A. Lakdja, H. Rozale and A. Chahed, Comput. Mater. Sci. 67, 287 (2013).

    Article  Google Scholar 

  19. A. H. Reshak, Z. Charifi and H. Baaziz, J. Magn. Magn. Mater. 326, 210 (2013).

    Article  ADS  Google Scholar 

  20. J. Chen, G. Y. Gao, K. L. Yao and M. H. Song, J. Alloys Compd. 509, 10172 (2011).

    Article  Google Scholar 

  21. T. Malsawmtluanga and R. K. Thapa, AIP Publishing 1536, 1047 (2013).

    Google Scholar 

  22. B. Białek, J. Lee and M. Ki, Comput. Mater. Sci. 81, 510 (2014).

    Article  Google Scholar 

  23. R. Umamaheswari, D. Vijayalakshmi and G. Kalpana, Physica B 448, 256 (2014).

    Article  ADS  Google Scholar 

  24. R. Umamaheswari, M. Yogeswari and G. Kalpana, J. Magn. Magn. Mater 350, 167 (2014).

    Article  ADS  Google Scholar 

  25. A. Lakdja, H. Rozale, A. Chahed and O. Benhelal, J. Alloys Compd. 564, 8 (2013).

    Article  Google Scholar 

  26. A. Lakdja, H. Rozale, A. Chahed and O. Benhelal, J. Magn. Magn. Mater 354, 235 (2014).

    Article  ADS  Google Scholar 

  27. H. Rozale, A. Amar, A. Lakdja, A. Moukadem and A. Chahed, J. Magn. Magn. Mater. 336, 83 (2013).

    Article  ADS  Google Scholar 

  28. H. Rozale, M. Khetir, A. Amar, A. Lakdja, A. Sayede and O. Benhelal, Superlattice Microst. 74, 146 (2014).

    Article  ADS  Google Scholar 

  29. X.-P. Wei, Y.-D. Chu, X.-W. Sun, J.-B. Deng and Y.-Z. Xing, Superlattice Microst 74, 70 (2014).

    Article  ADS  Google Scholar 

  30. H. Rozale, M. Khetir, A. Amar, A. Lakdja, A. Sayede and O. Benhelal, Comput. Mater. Sci. 69, 229 (2013).

    Article  Google Scholar 

  31. B. Białek and I. Lee, J. of Magnetics 18, 375 (2013).

    Article  Google Scholar 

  32. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias and J. D. Joannopoolous, Rev. Mod. Phys. 64, 1065 (1992).

    Article  ADS  Google Scholar 

  33. M. D. Segall, P. L. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark and M. C. Payne, J. Phys.: Conden. Matt. 14, 2717 (2002).

    ADS  Google Scholar 

  34. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).

    Article  ADS  Google Scholar 

  35. J. P. Perdew, J. A. Chevary, S. H. Vosko, A. Jackson, M. R. Pederson and C. Fiolhais, Phys. Rev. B 46, 6671 (1992).

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  37. L. Zhang, L. Y. Wang, J. J. Lu, X. T. Wang and L. Wang, J. Korean Phys. Soc. 65, 2058 (2014).

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Physics, College of Science, Hebei United University, Tangshan, 063009, China

    Y. C. Gao

  2. School of Material Sciences and Engineering, Hebei University of Technology, Tianjin, 300130, China

    X. T. Wang

Authors
  1. Y. C. Gao
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. X. T. Wang
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to X. T. Wang.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Gao, Y.C., Wang, X.T. First-principle investigation of the d 0 half-metallic properties in full-Heusler compounds CsAX2 (A = Mg, Ca, Sr, and Ba; X = N, and O). Journal of the Korean Physical Society 66, 1160–1166 (2015). https://doi.org/10.3938/jkps.66.1160

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.3938/jkps.66.1160

Keywords

Search

Navigation