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First-Principles Studies on d 0 Magnetism in Zinc-Blende IV-IV Compounds-Based Short-Period Heterostructures (SiC)1/(KC)1, (GeC)1/(KC)1, (SiC)1/(CaC)1, and (GeC)1/(CaC)1

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Abstract

With extensive first-principle calculations based on density functional theory, short-period heterostructures based on zinc-blende SiC and GeC exhibiting d 0 magnetism were modeled and simulated. The results implied that the heterostructures should be orbital-resolved hole-induced magnetic materials, in which the magnetism is driven by 2p partially filled states. Our results showed the similarities and the differences in electronic structures (electron occupation) and magnetic properties (spin configuration) between the XC (X = K and Ca) and (MC)1/(XC)1 (001) (M = Si and Ge; X = K and Ca). By adding Coulomb force, the metal to half-metal and half-metal to semiconductor transitions were found in K- and Ca-embedded heterostructures, respectively. Moreover, the results confirmed that the coexistence of covalency and half metallicity was critical for the existence of the spin-resolved pseudogap and the pseudogap formation was important for the real forbidden gap opening. The similarities and differences of electronic structures and magnetic properties between (MC)1/(KC)1 and (MC)1/(CaC)1 were analyzed by lattice symmetry and orbital occupation. In addition, to predict the structural stability, these heterostructures were computed upon tetragonal, orthorhombic, and rhombohedral deformations and these compounds are found to be energetically stable against these three lattice deformations.

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References

  1. Esaki, L., Tsu, R.: IBM J. Res. Dev. 14, 61 (1970)

    Article  Google Scholar 

  2. Disa, A.S., Kumah, D.P., Malashevich, A., Chen, H., Arena, D.A., Specht, E.D., Ismail-Beigi, S., Walker, F.J., Ahn, C.H.: Phys. Rev. Lett. 114, 026801 (2015)

    Article  ADS  Google Scholar 

  3. Matsuno, J., Ihara, K., Yamamura, S., Wadati, H., Ishii, K., Shankar, V.V., Kee, H.Y., Takagi, H.: Phys. Rev. Lett. 114, 247209 (2015)

    Article  ADS  Google Scholar 

  4. Luong, T.T., Tran, B.T., Ho, Y.T., Wei, T.W., Wu, Y.H., Yen, T.C., Wei, L.L., Maa, J.S., Chang, E.Y.: Electron Mater. Lett. 11, 352 (2015)

    Article  ADS  Google Scholar 

  5. Dong, S.J., Song, X.S., Zhao, H.: Phys. Lett. A 378, 1208 (2014)

    Article  ADS  Google Scholar 

  6. 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 

  7. Soref, R.A.: J. Appl. Phys. 70, 2470 (1991)

    Article  ADS  Google Scholar 

  8. Soref, R.A.: J. Appl. Phys. 72, 626 (1992)

    Article  ADS  Google Scholar 

  9. Soref, R.A.: Appl. Opt. 31, 4627 (1992)

    Article  ADS  Google Scholar 

  10. Soref, R.A.: J. Vac. Sci. Technol. A 14, 913 (1996)

    Article  ADS  Google Scholar 

  11. Eberl, K., Iyer, S.S., Zollner, S., Tsang, J.C., LeGoues, F.K.: Appl. Phys. Lett. 60, 3033 (1992)

    Article  ADS  Google Scholar 

  12. Brunner, K., Eberl, K., Winter, W., Bugiel, E.: Appl. Surf. Sci. 102, 17 (1996)

    Article  ADS  Google Scholar 

  13. Eberl, K., Brunner, K., Winter, W. Thin Solid Films 294, 98 (1997)

    Article  ADS  Google Scholar 

  14. Okinaka, M., Hamana, Y., Tokuda, T., Ohta, J., Nunoshita, M.: Phys. E. 16, 473 (2003)

    Article  Google Scholar 

  15. Pandey, R., Rerat, M., Darrigan, C., Causa, M.: J. Appl. Phys. 88, 6462 (2000)

    Article  ADS  Google Scholar 

  16. Benzair, A., Bouhafs, B., Khelifa, B., Mathieu, C., Aourag, H.: Phys. Lett. A 282, 299 (2001)

    Article  ADS  Google Scholar 

  17. Benzair, A., Aourag, H.: Phys. Status Solidi B 231, 411 (2002)

    Article  ADS  Google Scholar 

  18. Sekkal, W., Zaoui, A.: New J. Phys. 4, 9 (2002)

    Article  ADS  Google Scholar 

  19. Sahnoun, M., Khenata, R., Baltache, H., Rerat, M., Driz, M., Bouhafs, B., Abbar, B.: Physica B 355, 392 (2005)

    Article  ADS  Google Scholar 

  20. Hao, A., Yang, X., Wang, X., Zhu, Y., Liu, X., Liu, R.: J. Appl. Phys. 108, 063531 (2010)

    Article  ADS  Google Scholar 

  21. Zhang, X., Quan, S., Ying, C., Li, Z.: Solid State Commun. 151, 1545 (2011)

    Article  ADS  Google Scholar 

  22. Benzair, A., Aourag, H.: Superlatt. Microst. 31, 219 (2002)

    Article  ADS  Google Scholar 

  23. Durandurdu, M.: Phys. Status Solidi B 243, R37 (2006)

    Article  ADS  Google Scholar 

  24. Liu, Z.Q., Ni, J.: Sci. China Phys. Mech. Astron. 53, 1 (2010)

    Article  ADS  Google Scholar 

  25. Burton, B.P., Demers, S., van de Walle, A.: J. Appl. Phys. 110, 023507 (2011)

  26. Ma, Y., Dai, Y., Guo, M., Niu, C., Yu, L., Huang, B.: Appl. Surf. Sci. 257, 7845 (2011)

    Article  ADS  Google Scholar 

  27. Lü, T. Y., Liao, X.X., Wang, H.Q., Zheng, J.C.: J. Mater. Chem. 22, 10062 (2012)

    Article  Google Scholar 

  28. Wei, X.P., Deng, J.B., Deng, H., Chu, S.B., Hu, X.R.: Comp. Mater. Sci. 65, 1 (2012)

    Article  Google Scholar 

  29. Yuan, L., Li, Z.Y., Yang, J.L.: Phys. Chem. Chem. Phys. 15, 497 (2013)

    Article  Google Scholar 

  30. Li, X.X., Wu, X.J., Li, Z.Y., Yang, J.L., Hou, J.G.: Nanoscale 4, 5680 (2012)

    Article  ADS  Google Scholar 

  31. Song, B., Bao, H.Q., Li, H., Lei, M., Peng, T.H., Jian, J.K., Liu, J., Wang, W.Y., Wang, W.J., Chen, X.L.: J. Am. Chem. Soc. 131, 1376 (2009)

    Article  Google Scholar 

  32. Parisini, A., Gorni, M., Nath, A., Belsito, L., Rao, M.V., Nipoti, R.: J. Appl. Phys. 118, 035101 (2015)

    Article  ADS  Google Scholar 

  33. Song, X.S., Dong, S.J., Zhao, H.: J. Supercond. Nov. Magn. 26, 3437 (2013)

    Article  Google Scholar 

  34. Dong, S.J., Zhao, H.: Solid State Commun. 199, 11 (2014)

    Article  ADS  Google Scholar 

  35. Lu, Y.L., Dong, S.J., Zhou, W., Zhao, H., Wu, P.: Phys. Lett. A 380, 2968 (2016)

    Article  ADS  Google Scholar 

  36. Gao, Y.C., Wang, X.T., Rozale, H.: Chin. Phys. B 24, 067102 (2015)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  38. Dong, S.J., Zhao, H.: Phys. Status Solidi B 251, 527 (2014)

    Article  ADS  Google Scholar 

  39. 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 

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

    Article  ADS  Google Scholar 

  41. Zhou, B.Z., Dong, S.J., Liu, Y.Y., Zhang, Z.D., Zhao, H., Wu, P.: Phys. Status Solidi B 251, 1076 (2014)

    Article  ADS  Google Scholar 

  42. Zhou, B.Z., Dong, S.J., Chen, S.X., Zhang, Z.D., Zhao, H., Wu, P.: Solid State Commun. 192, 64 (2014)

    Article  ADS  Google Scholar 

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

    Article  Google Scholar 

  44. 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 

  45. 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)

    Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  48. Kulik, H.J.: J. Chem. Phys. 142, 240901 (2015)

    Article  Google Scholar 

  49. Wang, X.T., Liu, G.D., Rozale, H., Liu, X.F., Wang, W.H., Wu, G.H., Dai, X.F.: Comput. Mater. Sci. 104, 1 (2015)

    Article  Google Scholar 

  50. Gao, Y.C., Wang, X.T.: J. Magn. Magn. Mater. 385, 394 (2015)

    Article  ADS  Google Scholar 

  51. Zhang, Y.F., Liu, H., Wu, J., Zuo, X.: J. Appl. Phys. 111, 07E313 (2012)

    Article  Google Scholar 

  52. Zhou, B.Z., Dong, S.J., Wang, J.C., Zhao, H., Wu, P.: Phys. Lett. A 378, 3001 (2014)

    Article  ADS  Google Scholar 

  53. Lu, Y.L., Dong, S.J., Zhou, B.Z., Zhao, H., Wu, P.: J. Magn. Magn. Mater. 384, 33 (2015)

    Article  ADS  Google Scholar 

  54. Van Camp, P.E., Van Doren, V.E., Devreese, J.T.: Phys. Rev. B 34, 1314 (1986)

  55. Sankey, O.F., Demov, A.A., Petuskey, W.T., McMillan, P.F.: Modell. Simul. Mater. Sci. Eng. 1, 741 (1993)

    Article  ADS  Google Scholar 

  56. Benzair, A., Bouhafs, B., Khelifa, B., Mathieu, C., Aourag, H.: Phys. Lett. A 282, 299 (2001)

    Article  ADS  Google Scholar 

  57. Khenata, R., Baltache, H., Sahnoun, M., Driz, M., Rérat, M., Abbar, B.: Physica B 336, 321 (2003)

    Article  ADS  Google Scholar 

  58. Humphreys, R.G., Bimberg, D., Choyke, W.J.: Solid State Commun. 39, 163 (1981)

    Article  ADS  Google Scholar 

  59. Peng, H.W., Xiang, H.J., Wei, S.H., Li, S.S., Xia, J.B., Li, J.B.: Phys. Rev. Lett. 102, 017201 (2009)

    Article  ADS  Google Scholar 

  60. Cao, T., Li, Z., Louie, S.G.: Phys. Rev. Lett. 114, 236602 (2015)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  62. Dong, S.J., Ding, H.C., Zhou, B.Z., Duan, C.G., Wu, P., Zhao, H.: J. Magn. Magn. Mater. 378, 469 (2015)

    Article  ADS  Google Scholar 

  63. Zhao, H., Dong, S.J., Song, Y.: J. Supercond. Nov. Magn. 28, 1535 (2015)

    Article  Google Scholar 

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

    Article  Google Scholar 

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

    Article  Google Scholar 

  66. Gao, G.Y., Yao, K.L.: Appl. Phys. Lett. 91, 082512 (2007)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  73. Zhu, Z.Y., Cheng, Y.C., Schwingenschlögl, U.: J. Phys.: Condens. Matter 23, 475502 (2011)

    ADS  Google Scholar 

  74. Zhu, Z.Y., Wang, X.H., Schwingenschlögl, U.: Appl. Phys. Lett. 98, 241902 (2011)

    Article  ADS  Google Scholar 

  75. Belger, D., Hüsges, Z., Voloshina, E., Paulus, B.: J. Phys.: Condens. Matter 22, 275504 (2010)

    ADS  Google Scholar 

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Acknowledgments

This work was supported in part by the National Nature Science Foundations of China under grant nos. 11204209, 60876035, and 61334005, in part by the Nature Science Foundations of Tianjin City (grant no. 13JCZDJC32800), and in part by the Seed Foundation of Tianjin University.

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Authors and Affiliations

  1. Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparing Technology, Faculty of Science, Tianjin University, Tianjin, 300072, China

    Jiangtao Du & Liefeng Feng

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

    Shengjie Dong & Hui Zhao

  3. Tianjin Key Laboratory of Film Electronic and Communicate Devices, School of Electronics Information Engineering, Tianjin University of Technology, Tianjin, 300384, China

    Baozeng Zhou

  4. Tianjin Key Laboratory for Modern Drug Delivery and High-Efficiency, School of Pharmaceutical Science and Technology, Tianjin University, Tianjin, 300072, China

    Shengjie Dong

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  1. Jiangtao Du
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  2. Shengjie Dong
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Correspondence to Liefeng Feng.

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Du, J., Dong, S., Zhou, B. et al. First-Principles Studies on d 0 Magnetism in Zinc-Blende IV-IV Compounds-Based Short-Period Heterostructures (SiC)1/(KC)1, (GeC)1/(KC)1, (SiC)1/(CaC)1, and (GeC)1/(CaC)1 . J Supercond Nov Magn 30, 1619–1628 (2017). https://doi.org/10.1007/s10948-016-3962-8

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