Skip to main content

Advertisement

SpringerLink
Log in

First-principles Studies on Electronic and Magnetic Properties of IA–IIIA and IA–IVA Compounds with Zinc-Blende and Wurtzite Structures

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

Abstract

Based on first-principles density functional theory, we explore systematically the binary alkali metal borides and carbides with zinc-blende and wurtzite structures in order to find new sp magnetic materials compatible with important semiconductors which can be fabricated as thin films with thickness large enough for real spintronic applications. It is found that the magnetic moment in the compounds is mainly contributed by the spin-polarized p orbitals of boron and carbon. KB, RbB, and CsB are half metals with opposite spin direction at Fermi energy having a magnetic moment of 2.00 μ B per formula unit, while KC, RbC, and CsC are magnetic semiconductors having a magnetic moment of 3.00 μ B per formula unit. Most of them are low (0.1087–0.7585 eV per formula unit) in total energy with respect to the corresponding ground-state phases, and thereby, at least some of them would be grown epitaxially on appropriate substrates in the form of films that are thick enough. Since being compatible with the III–V and II–VI semiconductors, these novel magnetic materials, when realized experimentally, would be useful in spintronic applications.

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
Fig. 4
Fig. 5
Fig. 6
Fig. 7
Fig. 8

Similar content being viewed by others

References

  1. De Groot, R.A., Mueller, F.M., Van Engen, P.G., Buschow, K.H.J.: Phys. Rev. Lett. 50, 2024 (1983)

    Article  ADS  Google Scholar 

  2. Galanakis, I., Dederichs, P.H., Papanikolaou, N.: Phys. Rev. B 66, 134428 (2002)

    Article  ADS  Google Scholar 

  3. Galanakis, I., Dederichs, P.H., Papanikolaou, N.: Phys. Rev. B 66, 174429 (2002)

    Article  ADS  Google Scholar 

  4. Dong, J.W., Chen, L.C., Palmstrøm, C.J., James, R.D., McKernan, S.: Appl. Phys. Lett. 75, 1443 (1999)

    Article  ADS  Google Scholar 

  5. Jungwirth, T., Sinova, J., Mašek, J., Kučera, J., MacDonald, A.H.: Rev. Mod. Phys. 78, 809 (2006)

    Article  ADS  Google Scholar 

  6. Sato, K., Bergqvist, L., Kudrnovský, J., Dederichs, P.H. , Eriksson, O., Turek, I., Sanyal, B., Bouzerar, G., Katayama-Yoshida, H., Dinh, V.A., Fukushima, T., Kizaki, H., Zeller, R.: Rev. Mod. Phys. 82, 1633 (2010)

    Article  ADS  Google Scholar 

  7. Coey, J.M.D., Opin, Curr.: Solid State Mater. Sci 10, 83 (2006)

    Article  Google Scholar 

  8. Coey, J.M.D., Viret, M., von Molnár, S.: Adv. Phys. 48, 167 (1999)

    Article  ADS  Google Scholar 

  9. Coey, J.M.D., Chien, C.L.: MRS Bull. 28, 720 (2003)

    Article  Google Scholar 

  10. Son, Y.W., Cohen, M.L., Louie, S.G.: Nat. (London) 444, 347 (2006)

    Article  ADS  Google Scholar 

  11. Xing, Y., Liu, Y., Li, S.N., Zhao, Y.H., Xie, W.H.: Phys. Status Solidi B 247, 2268 (2010)

    Article  ADS  Google Scholar 

  12. Duan, C.G., Sabirianov, R.F., Mei, W.N., Dowben, P.A., Jaswal, S.S., Tsymbal, E.Y.: J. Phys.: Condens. Matter. 19, 315220 (2007)

    ADS  Google Scholar 

  13. Coey, J.M.D., Venkatesan, M.: J. Appl. Phys. 91, 8345 (2002)

    Article  ADS  Google Scholar 

  14. Coey, J. M. D.: Solid State Sci. 7, 660 (2005)

    Article  ADS  Google Scholar 

  15. Attema, J.J., De Wijs, G.A., De Groot, R.A.: J. Phys.: Condens. Matter 19, 165203 (2007)

    ADS  Google Scholar 

  16. Volnianska, O., Bogusławski, P.: J. Phys. Condens. Matter 22, 073202 (2010)

    Article  ADS  Google Scholar 

  17. Ivanovskii, A.L.: Phys. -Usp. 50, 1031 (2007)

    Article  ADS  Google Scholar 

  18. Pickard, C.J., Needs, R.J.: Phys. Rev. Lett. 107, 087201 (2011)

    Article  ADS  Google Scholar 

  19. Dong, S.J., Zhao, H.: Appl. Phys. Lett. 100, 142404 (2012)

    Article  ADS  Google Scholar 

  20. Fischer, G., Sanchez, N., Adeagbo, W., Lüders, M., Szotek, Z., Temmerman, W.M., Ernst, A., Hergert, W., Muñoz, M.C.: Phys. Rev. B 84, 205306 (2011)

    Article  ADS  Google Scholar 

  21. Gohda, Y., Tsuneyuki, S.: Phys. Rev. Lett. 106, 047201 (2011)

    Article  ADS  Google Scholar 

  22. Kusakabe, K., Geshi, M., Tsukamoto, H., Suzuki, N.: J. Phys.: Condens. Matter 16, S5639 (2004). M. Geshi, K. Kusakabe, H. Tsukamoto and N. Suzuki, e-print arXiv:cond-mat/0402641v1

    ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  24. Volnianska, O., Jakubas, P., Bogusławski, P.: J. Alloys Compd. 423, 191 (2006)

    Article  Google Scholar 

  25. Volnianska, O., Bogusławski, P.: Phys. Rev. B 75, 224418 (2007)

    Article  ADS  Google Scholar 

  26. Dong, S.J., Zhao, H.: Appl. Phys. Lett. 98, 182501 (2011)

    Article  ADS  Google Scholar 

  27. Dong, S.J., Zhao, H.: J. Magn. Magn. Mater. 324, 2588 (2012)

    Article  ADS  Google Scholar 

  28. Liu, X., Lu, B., Iimori, T., Nakatsuji, K., Komori, F.: Surf. Sci. 602, 1844 (2008)

    Article  ADS  Google Scholar 

  29. Şaşıoǧlu, E., Galanakis, I., Sandratskii, L.M., Bruno, P.: J. Phys.: Condens. Matter 17, 3915 (2005)

    ADS  Google Scholar 

  30. Pask, J.E., Yang, L.H., Fong, C.Y., Pickeet, W.E., Dag, S.: Phys. Rev. B 67, 224420 (2003)

    Article  ADS  Google Scholar 

  31. Qian, M.C., Fong, C.Y., Yang, L.H.: Phys. Rev. B 70, 052404 (2004)

    Article  ADS  Google Scholar 

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

    Article  Google Scholar 

  33. Perdew, J.P., Wang, Y.: Phys. Rev. B 33, 8800 (1986)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  35. Milman, V., Winkler, B., White, J.A., Pickard, C.J., Payne, M.C., Akhmatskaya, E.V., Nobes, R.H.: Int. J. Q. Chem. 77, 895 (2000)

    Article  Google Scholar 

  36. Segall, M.D., Lindan, P.J.D., Probert, M.J., Pickard, C.J., Hasnip, P.J., Clark, S.J., Payne, M.C.: J. Phys.: Condens. Matter 14, 2717 (2002)

    ADS  Google Scholar 

  37. Clark, S.J., Segall, M.D., Pickard, C.J., Hasnip, P.J., Probert, M.I.J., Refson, K., Payne, M.C.: Z. Kristallogr. 220, 567 (2005)

    Article  Google Scholar 

  38. Monkhorst, J., Pack, J.: Phys. Rev. B 13, 5188 (1976)

    Article  ADS  MathSciNet  Google Scholar 

  39. Lakdja, A., Rozale, H., Chahed, A.: Comp. Mater. Sci. 67, 287 (2013)

    Article  Google Scholar 

  40. Moradi, M., Rostami, M., Afshari, M.: Can. J. Phys. 90, 531 (2012)

    Article  Google Scholar 

  41. Gao, G.Y., Yao, G.Y., Şaşıoǧlu, E., Sandratskii, L.M., Liu, Z.L., Jiang, J.L.: Phys. Rev. B 75, 174442 (2007)

    Article  ADS  Google Scholar 

  42. Geshi, M., Kusakabe, K., Nagara, H., Suzuki, N.: J. Phys. Soc. Jpn. 76, 074717 (2007)

    Article  ADS  Google Scholar 

  43. Xie, W.H., Xu, Y.Q., Liu, B.G., Pettifor, D.G.: Phys. Rev. Lett. 91, 037204 (2003)

    Article  ADS  Google Scholar 

  44. Xu, Y.Q., Liu, B.G., Pettifor, D.G.: Phys. Rev. B 66, 184435 (2002)

    Article  ADS  Google Scholar 

  45. Liu, B.G.: Rev. Phys. B 67, 172411 (2003)

    Article  Google Scholar 

  46. Xie, W.H., Liu, B.G., Pettifor, D.G.: Phys. Rev. B 68, 134407 (2003)

    Article  ADS  Google Scholar 

  47. Xie, W.H., Liu, B.G.: J. Phys.: Condens. Matter. 15, 5085 (2003)

    ADS  Google Scholar 

  48. Galanakis, I., Mavropoulos, P.: Phys. Rev. B 67, 104417 (2003)

    Article  ADS  Google Scholar 

  49. Hund, F.: Z. Phys. 33, 345 (1925)

    Article  ADS  MATH  Google Scholar 

  50. Hund, F.: Z. Phys 33, 855 (1925)

    Article  ADS  MATH  Google Scholar 

  51. Akinaga, H., Manago, T., Shirai, M.: Jpn. J. Appl. Phys. 39, L1118 (2000)

    Article  ADS  Google Scholar 

  52. Zhao, J.H., Matsukura, F., Takamura, K., Abe, E., Chiba, D., Ohno, H.: Appl. Phys. Lett. 79, 2776 (2001)

    Article  ADS  Google Scholar 

  53. Kim, T.W., Jeon, H.C., Kang, T.W., Lee, H.S., Lee, J.Y., Jin, S.: Appl. Phys. Lett. 88, 021915 (2006)

    Article  ADS  Google Scholar 

  54. Mizuguchi, M., Akinaga, H., Manago, T., Ono, K., Oshima, M., Shirai, M., Yuri, M., Lin, H.J., Hsieh, H.H., Chen, C.T.: J. Appl. Phys. 91, 7917 (2002)

    Article  ADS  Google Scholar 

  55. Ono, K., Okabayashi, J., Mizuguchi, M., Oshima, M., Fujimori, A., Akinaga, H.: J. Appl. Phys. 91, 8088 (2002)

    Article  ADS  Google Scholar 

  56. Deng, J.J., Zhao, J.H., Bi, J.F., Niu, Z.C., Yang, F.H., Wu, X.G., Zheng, H.Z.: J. Appl. Phys. 99, 093902 (2006)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  58. Zhang, W.X., Song, Z.D., Peng, B., Zhang, W.L.: J. Appl. Phys. 112, 043905 (2012)

    Article  ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Physics, Anshan Normal University, Anshan, 114007, China

    Hui Zhao

  2. Department of Physics, Tianjin Normal University, Tianjin, 300387, China

    Shengjie Dong & Yan Song

Authors
  1. Hui Zhao
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Shengjie Dong
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Yan Song
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Hui Zhao.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Zhao, H., Dong, S. & Song, Y. First-principles Studies on Electronic and Magnetic Properties of IA–IIIA and IA–IVA Compounds with Zinc-Blende and Wurtzite Structures. J Supercond Nov Magn 28, 1535–1541 (2015). https://doi.org/10.1007/s10948-014-2876-6

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10948-014-2876-6

Keywords

Search

Navigation