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Half-Metallicity and Tetragonal Deformation of Ti2RhAl, Ti2RhGa, and Ti2RhIn: A First-Principle Study

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Abstract

Plane-wave pseudo-potential methods based on density functional theory are used to study the electronic structures, magnetic properties, and half-metallicity of new predicted Ti2-based full Heusler alloys Ti2RhZ (Z = Al, Ga, In). The CuHg2Ti-type structure is observed to be more favorable than the AlCu2Mn-type structure for these alloys. They are half-metallic ferrimagnets with total magnetic moment of 2.00 μ B per formula unit and follow the Slater-Pauling rule. Also, results show that these Ti2RhZ (Z = Al, Ga, In) alloys have an indirect band gap with values of 0.577, 0.696, and 0.616 eV, respectively, in the minority spin channel. Two types of structural changes are used to test the sensitivity of half-metallicity. Moreover, the whole alloys investigated in the current work have a negative formation energy, which means they are thermodynamically stable.

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References

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

    Article  ADS  Google Scholar 

  2. 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 

  3. Soeya, S., Hayakawa, J., Takahashi, H., Ito, K., Yamamoto, C., Kida, A., Asano, H., Matsui, M.: Appl. Phys. Lett. 80, 823 (2002)

    Article  ADS  Google Scholar 

  4. Kobayashi, K.L., Kimura, T., Sawada, H., Terakura, K., Tokura, Y.: Nature 395, 677 (1998)

    Article  ADS  Google Scholar 

  5. Chen, X.Q., Podloucky, R., Rogl, P.: J. Appl. Phys. 100, 113901 (2006)

    Article  ADS  Google Scholar 

  6. Kervan, S, Kervan, N.: Curr. Appl. Phys. 13, 80 (2013)

    Article  ADS  Google Scholar 

  7. Kervan, S., Kervan, N: Intermetallics 19, 1642 (2011)

    Article  Google Scholar 

  8. Kourov, N.I., Marchenkov, V.V., Korolev, A.V., Belozerova, K.A., Weber, H.W.: Curr. Appl. Phys. 15, 839 (2015)

    Article  ADS  Google Scholar 

  9. Liu, G.D., Dai, X.F., Liu, H.Y., Chen, J.L., Li, Y.X.: Phys. Rev. B 77, 014424 (2008)

    Article  ADS  Google Scholar 

  10. Luo, H.Z., Zhu, Z.Z., Ma, L., Xu, S.F., Liu, H.Y., Wu, G.H.: J. Phys. D: Appl. Phys 40, 7121 (2007)

    Article  ADS  Google Scholar 

  11. Liu, G.D., Dai, X.F., Yu, S.Y., Zhu, Z.Y., Chen, J.L., Wu, G.H., Zhu, H., Xiao, J.Q.: Phys. Rev. B 74, 054435 (2006)

    Article  ADS  Google Scholar 

  12. Wei, X.-P., Deng, J.-B., Chu, S.-B., Mao, G.-Y., Lei, T., Hu, X.-R.: J. Magn. Magn. Mater. 323, 185 (2011)

    Article  ADS  Google Scholar 

  13. Luo, H.Z., Liu, G.D., Meng, F.B., Wang, L.L., Liu, E K, Wu, G.H., Zhu, X.X., Jiang, C.B.: Comput. Mater. Sci. 50, 3119 (2011)

    Article  Google Scholar 

  14. Galehgirian, S., Ahmadian, F.: Solid State Commun. 202, 52 (2015)

    Article  ADS  Google Scholar 

  15. Jia, H.Y., Dai, X.F., Wang, L.Y., Liu, R., Wang, X.T., Li, P.P., Cui, Y.T., Liu, G.D.: J. Magn. Magn. Mater. 367, 33 (2014)

    Article  ADS  Google Scholar 

  16. Wang, L., Jin, Y.J.: J. Magn. Magn. Mater 385, 55 (2015)

    Article  ADS  Google Scholar 

  17. Fang, Q.L., Zhang, J.M., Xu, K.W.: J. Magn. Magn. Mater. 349, 104 (2014)

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  19. Mao, L.P., Shi, Y.F., Han, Y.: J. Magn. Magn. Mater. 369, 205 (2014)

    Article  Google Scholar 

  20. Kervan, S., Kervan, N.: J. Phys. Chem Solids 72, 1358 (2011)

    Article  ADS  Google Scholar 

  21. Wei, X.-P., Mao, G.-Y., Chu, S.-B., Deng, H., Deng, J.-B., Hu, X.-R.: J. Magn. Magn. Mater. 341, 122 (2013)

    Article  ADS  Google Scholar 

  22. Ahmadian, F.: J. Korean Phys. Soc. 64, 277 (2014)

    Article  ADS  Google Scholar 

  23. Birsan, A., Palade, P.: Intermetallics 36, 86 (2013)

    Article  Google Scholar 

  24. Huang, H.M., Luo, S.J., Yao, K.L.: J. Magn. Magn. Mater. 324, 2560 (2012)

    Article  ADS  Google Scholar 

  25. Bayar, E., Kervan, N., Kervan, S.: J. Magn. Magn. Mater 323, 2945 (2011)

    Article  ADS  Google Scholar 

  26. Kervan, S., Kervan, N.: Solid State Commun. 151, 1146 (2011)

    Google Scholar 

  27. Feng, Y., Wu, B., Yuan, H., Kuang, A., Chen, H.: J. Alloy Comp. 557, 202 (2013)

    Article  Google Scholar 

  28. Kervan, N., Kervan, S.: J. Magn. Magn. Mater. 324, 645 (2012)

    Article  ADS  Google Scholar 

  29. Birsan, A., Palade, P., Kuncser, V.: J. Magn. Magn. Mater. 311, 109 (2013)

    Article  ADS  Google Scholar 

  30. Birsan, A., Palade, P., Kuncser: Solid State Commun. 24, 2174 (2012)

    Google Scholar 

  31. Ahmadian, F.: J. Alloy Comp. 576, 279 (2013)

    Article  Google Scholar 

  32. Wei, X.-P., Deng, J.-B., Mao G.-Y., Chu, S.-B., Hu, X.-R.: Intermetallics 29, 86 (2012)

    Article  Google Scholar 

  33. Hussain, M.K., Gao, G.Y., Yao, K.L.: J. Supercond. Nov. Magn. doi:10.1007/s10948-015-3149-8

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

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

    Article  ADS  Google Scholar 

  39. Wang, X. T., Dai, X.F., Jia, H. Y., Wang, L. Y., Liu, X. F., Cui, Y. T., Liu, G. D.: Phys. Lett. A 378, 1662 (2014)

    Article  Google Scholar 

  40. Wang, X.T., Dai, X.F., Wang, L. Y., Liu, X. F., Wang, W. H., Wu, G. H., Tang, C. C., Liu, G. D.: J. Magn. Magn. Mater 378, 16 (2015)

    Article  ADS  Google Scholar 

  41. Skaftouros, S., Ozdogan, K., Sasioglu, E., Galanakis, I: Phys. Rev. B 87, 024420 (2013)

    Article  ADS  Google Scholar 

  42. Zhang, L., Wang, X.T., Rozale, H., Gao, Y.C., Wang, L.Y., Chen, X.B.: Curr. Appl. Phys. doi: 10.1016/j.cap.2015.06.016

  43. Ahmadian, F., Salary, A.: Intermetallics 46, 243 (2014)

    Article  Google Scholar 

  44. Galanakis, I., Ozdogan, K., Sasioglu, E.: J. Appl. Phys. 104, 083916 (2008)

    Article  ADS  Google Scholar 

  45. Singh, M., Saini, H. S., Thakur, J., Reshak, A. H., Kashyap, M.K.: J. Alloys Compd. 580, 201 (2013)

    Article  Google Scholar 

Download references

Acknowledgments

This work was supported by the Project of Education Department of Jilin Province (Grant No. 2014388) and by the Doctor Support Project of Tonghua Normal University under Grant No 201412.

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Authors and Affiliations

  1. School of Physics, Tonghua Normal University, Tonghua, 134002, People’s Republic of China

    Li Zhang

  2. School of Materials Science and Engineering, Hebei University of Technology, 8 DingZiGu 1st Road, Tianjin, 300130, People’s Republic of China

    X. T. Wang

  3. Condensed Matter and Sustainable Development Laboratory, Physics Department, University of Sidi-Bel-Abbès, 22000, Sidi-Bel-Abbès, Algeria

    H. Rozale

  4. Qinggong College, North China University of Science and Technology, Tangshan, 063009, People’s Republic of China

    Jian-wei Lu

  5. School of Physics, Tianjin University, Tianjin, 300072, People’s Republic of China

    Li-ying Wang

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  1. Li Zhang
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  2. X. T. Wang
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  4. Jian-wei Lu
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Correspondence to X. T. Wang.

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Zhang, L., Wang, X.T., Rozale, H. et al. Half-Metallicity and Tetragonal Deformation of Ti2RhAl, Ti2RhGa, and Ti2RhIn: A First-Principle Study. J Supercond Nov Magn 29, 349–356 (2016). https://doi.org/10.1007/s10948-015-3258-4

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  • DOI: https://doi.org/10.1007/s10948-015-3258-4

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