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Magnetic Properties of Carbon Co-Doped (Zn,Mn)O Using LDA and LDA-SIC Approximations

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Abstract

In this paper, we used the ab-initio calculations, based on the Korringa-Kohn-Rostoker (KKR) method combined with the coherent potential approximation (CPA), to simulate the magnetic properties of ZnO, doped and co-doped with manganese and carbon, respectively. For this purpose, we have used two different approximations: the Local Density Approximation (LDA) and the Local Density Approximation-Self-Interaction Correction (LDA-SIC). Numerical results are presented for the compound Zn1 − 0.06Mn0.06O1−xCx when doping and co-doping is performed with Mn and C as doping elements. Total and partial DOSs are given for different concentrations using the two approximations, LDA and LDA-SIC. It is found that for 6% with doping by Mn the system becomes magnetic. The co-doping with carbon changes the behavior of the system : it becomes also magnetic for 4, 6 and 10% concentrations within both, LDA and LDA-SIC approximations. Furthermore, we have discussed the type of mechanism of exchange interaction and found that the double exchange is responsible for the appearing magnetism in the system, within the LDA and p-d interaction for LDA-SIC approximation. For 10% of carbon, we have found that the critical temperature approaches 280 K in the LDA approximation solely; and is about 305 K in the LDA-SIC approximation.

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References

  1. Wang, Q., Sun, Q., Jena, P.: First-principles study of ferromagnetic coupling in Z n 1−x C r x T e thin film. J. Appl. Phys. 97, 043904 (2005)

    Article  ADS  Google Scholar 

  2. Goumrhar, F., Bahmad, L., Mounkachi, O., Benyoussef, A.: Magnetic properties of vanadium doped CdTe: Ab initio calculations. J. Magn. Magn. Mater. 428, 368–371 (2017)

    Article  ADS  Google Scholar 

  3. Goumrhar, F., Bahmad, L., Mounkachi, O., Benyoussef, A.: Calculated magnetic properties of co-doped CdTe(V, P): first-principles calculations. J. Comput. Mater. 13, 87–90 (2017)

    Google Scholar 

  4. Ohno, H., Shen, A., Matsukura, F., Oiwa, A., Endo, A., Katsumoto, S., Iye, Y.: (Ga,mn)as: A new diluted magnetic semiconductor based on GaAs. Appl. Phys. Lett. 69, 363 (1996)

    Article  ADS  Google Scholar 

  5. Fukumura, T., Jin, Z., Kawasaki, M.: Magnetic properties of Mn-doped ZnO. Appl. Phys. Lett. 78, 958 (2001)

    Article  ADS  Google Scholar 

  6. Zarhri, Z., Houmad, M., Ziat, Y., El Rhazouani, O., Slassi, A., Benyoussef, A., El Kenz, A.: Ab-initio study of magnetism behavior in TiO2 semiconductor with structural defects. J. Magn. Magn. Mater. 406, 212–216 (2016)

    Article  ADS  Google Scholar 

  7. Coey, J.M.D., Sanvito, S.: Magnetic semiconductors and half-metals. J. Phys. D: Appl. Phys. 37, 988–993 (2004)

    Article  ADS  Google Scholar 

  8. Akai, H.: Ferromagnetism and its stability in the diluted magnetic semiconductor (in, Mn)As. Phys. Rev. Lett. 81.14, 3002 (1998)

    Article  ADS  Google Scholar 

  9. Dietl, T., Ohno, H., Matsukura, F., Cibert, J., Ferrand, D.: Zener model description of ferromagnetism in zinc-blende magnetic semiconductors. Science 287, 1019 (2000)

    Article  ADS  Google Scholar 

  10. Menner, R., Dimmler, B., Mauch, R.H., Shock, H.W.: II–VI compound thin films for windows in heterojunction solar cells. J. Cryst. Growth. 86, 906 (1988)

    Article  ADS  Google Scholar 

  11. Pradel, K.C., Wu, W., Zhou, Y., Wen, X., Ding, Y., Wang, Z.L.: Piezotronic effect in Solution-Grown p Type ZnO Nanowires and Films. Nano Lett. 13, 2647–2653 (2013)

    Article  ADS  Google Scholar 

  12. Faÿ, S., Steinhauser, J., Nicolay, S., Ballif, C.: Polycrystalline ZnO: B grown by LPCVD as TCO for thin film silicon solar cells. Thin Solid Films. 518, 2961–2966 (2010)

    Article  ADS  Google Scholar 

  13. Goumrhar, F., Bahmad, L., Mounkachi, O., Benyoussef, A.: Ab initio calculations of the magnetic properties of TM (Ti, V)-doped zinc-blende ZnO. Int. J. Mod. Phys. B. 32(03), 1850025 (2018)

    Article  ADS  Google Scholar 

  14. Khuili, M., Fazouan, N., Abou El Makarim, H.: DFT study of physical properties of Wurtzite. In: 2015 3rd international Zinc blende, and Rocksalt Phases of Zinc oxide using GGA and TB-mBJ Potential, Renewable and Sustainable Energy Conference (IRSEC). IEEE, pp. 1–4 (2015)

  15. Salmani, E., Mounkachi, O., Ez-Zahraouy, H., Hamedoun, M., Benyoussef, A.: Optical and magnetic properties of half-metallic (Zn, Mn)O behaviors with LDA and LDA-SIC approximations. J. Supercond. Nov. Magn. 26.1, 229–236 (2013)

    Article  Google Scholar 

  16. Özgür, Ü., Alivov, Y.I., Liu, C., Teke, A., Reshchikov, M.A., Doğan, S., Avrutin, V., Cho, S.-J., Morkoç, H.: A comprehensive review of ZnO materials and devices. J. Appl. Phys. 98.4, 11 (2005)

    Google Scholar 

  17. Sato, K., Katayama-Yoshida, H.: Electronic structure and ferromagnetism of transition-metal-impurity-doped zinc oxide. Physica B 308–310, 904–907 (2001)

    Article  Google Scholar 

  18. Drissi, L.B., Benyoussef, A., Saidi, E.H., Bousmina, M.: Monte Carlo simulation of magnetic phase transitions in Mn-doped ZnO. J. Mag. Mag. Mat. 323, 3001 (2011)

    Article  ADS  Google Scholar 

  19. Kittilstved, K.R., Norberg, N.S., Gamelin, D.R.: Chemical Manipulation of High T C Ferromagnetism in ZnO Diluted Magnetic Semiconductors. Phys. Rev. Lett. 94, 147209 (2006)

    Article  ADS  Google Scholar 

  20. Coey, J.M.D.: d 0 ferromagnetism. Solid State Sci. 7, 660–667 (2005)

    Article  ADS  Google Scholar 

  21. El Amiri, A., Lassri, H., Hlil, E.K., Abid, M.: Explanation of ferromagnetism origin in C doped ZnO by first principle calculations. J. Magn. Magn. Mater. 374, 338–341 (2015)

    Article  ADS  Google Scholar 

  22. Dung, N.D., Son, C.T., Loc, P.V., Cuong, N.H., Huy, P.T., Ha, N.N.: Magnetic properties of sol-gel synthesized C-doped ZnO nanoparticles. J. Alloys Comp. 668, 87–90 (2016)

    Article  Google Scholar 

  23. Akai, H.: Fast Korringa-Kohn-Rostoker coherent potential approximation and its application to FCC Ni-Fe systems. J. Phys. Condens. Matter 1, 8045 (1989)

    Article  ADS  Google Scholar 

  24. Vosko, S.H., Wilk, L., Nusair, M.: Accurate spin-dependent electron liquid correlation energies for local spin density calculations : a critical analysis. Can. J. Phys. 58, 1200 (1980)

    Article  ADS  Google Scholar 

  25. Akai, H.: MACHIKANEYAMA2002v08, Department of Physics, Graduate School of Science, Osaka University, Machikaneyama 1–1, Toyonaka 560–0043, Japan [http://www.phys.sci.osaka-u.ac.jp]

  26. Toyoda, M., Akai, H., Sato, K., Katayama-Yoshida, H.: Electronic structures of (Zn, TM)o (TM: V, Cr, Mn, Fe, Co, and Ni) in the self-interaction-corrected calculations. Physica B: Conds. Matt. 376, 647 (2006)

    Article  ADS  Google Scholar 

  27. Perdew, J.P., Zunger, A.: Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B 23, 5048 (1981)

    Article  ADS  Google Scholar 

  28. Sikam, P., Moontragoon, P., Jumpatam, J., Pinitsoontorn, S., Thongbai, P., Kamwanna, T.: Structural, optical, electronic and magnetic properties of Fe-Doped ZnO Nanoparticles Synthesized by combustion method and first-principle calculation. J. Supercond. Nov. Magn. 29(12), 3155–3166 (2016)

    Article  Google Scholar 

  29. Momma, K., Izumi, F.: VESTA 3 For three-dimensional visualization of crystal, volumetric and morphology data. J. Appl. Crystal. 44(6), 1272–1276 (2011)

    Article  Google Scholar 

  30. Salmani, E.M., Laghrissi, A., Lamouri, R., Ez-Zahraouy, H., Benyoussef, A.: The electronic, magnetic and optical properties of ZnO doped with doubles impurities (Cr, Fe): An LDA-SIC and Monte Carlo study. J. Magn. Magn. Mater. 422, 348–355 (2017)

    Article  ADS  Google Scholar 

  31. Wang, Q., Sun, Q., Jena, P., Kawazoe, Y.: Carrier-mediated ferromagnetism in N codoped (Zn,Mn)O (1010) thin films. Phys. Rev. B 70, 052408 (2004)

    Article  ADS  Google Scholar 

  32. Callahan, M.J., Chen, Q.-S.: Hydrothermal and Ammonothermal Growth of ZnO and GaN, Springer Handbook of Crystal Growth, pp 655–689. Springer, Berlin (2010)

    Book  Google Scholar 

  33. Sato, K., Katayama-Yoshida, H.: Electronic structure and magnetism of IV–VI compound based magnetic semiconductors. J. Non-Cryst. Solids 358, 2377 (2012)

    Article  ADS  Google Scholar 

Download references

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Authors and Affiliations

  1. Laboratory of Physics of High Energy, Modelling & Simulations (LPHE-MS), Faculty of Sciences, Mohammed V University of Rabat, Av. Ibn Batouta, B. P. 1014, Rabat, Morocco

    F. Goumrhar

  2. Laboratory of Condensed Matter and Interdisciplinary Sciences (LaMCScI), Faculty of Sciences, Mohammed V University of Rabat, Av. Ibn Batouta, B. P. 1014, Rabat, Morocco

    O. Arybou, E. Salmani, L. Bahmad, H. Ez-Zahraouy & A. Benyoussef

  3. Material and Nanomaterial Center, MAScIR Foundation, B.P. 10100, Rabat, Morocco

    A. Benyoussef

  4. Hassan II Academy of Sciences and Technology, Rabat, Morocco

    A. Benyoussef

Authors
  1. F. Goumrhar
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  2. O. Arybou
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  3. E. Salmani
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  4. L. Bahmad
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  5. H. Ez-Zahraouy
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  6. A. Benyoussef
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Correspondence to F. Goumrhar or L. Bahmad.

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Goumrhar, F., Arybou, O., Salmani, E. et al. Magnetic Properties of Carbon Co-Doped (Zn,Mn)O Using LDA and LDA-SIC Approximations. J Supercond Nov Magn 32, 2275–2281 (2019). https://doi.org/10.1007/s10948-018-4958-3

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  • DOI: https://doi.org/10.1007/s10948-018-4958-3

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