Skip to main content
SpringerLink
Log in

Effect of 4d-TM on the Structural, Electronic, and Magnetic Properties of zb-MgSe

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

Abstract

The study focuses on investigating the half-metallic ferromagnetic (HMF) behavior in 4d transition metal (TM)–doped MgSe with a zinc-blende crystal structure. The calculations are performed using ab initio methods based on the KKR-CPA (Korringa-Kohn-Rostoker Coherent Potential Approximation) approach. Findings include lattice parameters, band structure, total and partial densities of states, magnetic moment, and Curie temperature of D-doped MgSe where D = Y, Zr, Nb, and Mo. The results show that all impurities except Y atoms added a magnetic moment to the systems. We also obtained a half-metallic character for Nb and Mo doping of MgSe. The most stable phase of magnetic compounds is the ferromagnetic phase, with a high Curie temperature (it reached 700 K). The results obtained from these calculations will provide insights into the half-metallic ferromagnetic (HMF) character, such as the presence of a band gap in one-spin channel and metallic behavior in the other, which makes this MgSe-based DMS a promising candidate for spintronics 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
Fig. 9
Fig. 10

Similar content being viewed by others

References

  1. Wang, K.L., Alzate, J.G., Amiri, P.K.: Low-power non-volatile spintronic memory: STT-RAM and beyond. J. Phys. D Appl. Phys. 46(7), 074003 (2013)

    ADS  Google Scholar 

  2. Majumdar, S., van Dijken, S.: Pulsed laser deposition of La1−xSrxMnO3: thin-film properties and spintronic applications. J. Phys. D Appl. Phys. 47(3), 034010 (2013)

    ADS  Google Scholar 

  3. Guo, L., Gu, X., Zhu, X., Sun, X.: Recent advances in molecular spintronics: multifunctional spintronic devices. Adv. Mater. 31(45), 1805355 (2019)

    Google Scholar 

  4. Bland, T., Lee, K., Steinmüller, S.: The spintronics challenge. Phys. World 21(01), 24 (2008)

    ADS  Google Scholar 

  5. Jungwirth, T., Sinova, J., Mašek, J., Kučera, J., MacDonald, A.H.: Theory of ferromagnetic (III, Mn) V semiconductors. Rev. Mod. Phys. 78(3), 809 (2006)

    ADS  Google Scholar 

  6. Sato, K., et al.: First-principles theory of dilute magnetic semiconductors. Rev. Mod. Phys. 82(2), 1633 (2010)

    ADS  Google Scholar 

  7. Gous, M.H., Meddour, A., Bourouis, C.: First principles study of structural, electronic, magnetic and elastic properties of Mg0. 75TM0. 25S (TM= Mn, Fe Co, Ni). J. Magn. Magn. Mater. 422, 271–279 (2017)

    ADS  Google Scholar 

  8. Sajjad, M., et al.: Theoretical investigation of structural, electronic, and magnetic properties of V-doped MgSe and MgTe semiconductors. J. Supercond. Novel Magn. 27, 2327–2336 (2014)

    Google Scholar 

  9. Shrivastava, P., Kumar, P., Singh, K.: Room temperature ferromagnetism in magic sized Cr-doped CdS diluted magnetic semiconducting quantum dots. J. Nanopart. Res. 13, 5077–5085 (2011)

    ADS  Google Scholar 

  10. Springholz, G.: Molecular beam epitaxy of IV-VI semiconductors: multilayers, quantum dots and device applications. Molecular beam epitaxy: from research to mass production, pp. 263–310 (2013)

  11. del Carmen Rojas, M., Bracamonte, M.V., Michof, M.Z., Vélez, P., Stragliotto, F., Luque, G.L.: Effect of functionalization on graphenic surfaces in their properties. In: Nanostructured multifunctional materials synthesis, characterization, applications and computational simulation, pp. 189–212. CRC Press (2021)

  12. Ali, R., Mohammad, S., Ullah, H., Khan, S.A., Uddin, H., Khan, M., Khan, N.U.: The structural, electronic and optical response of IIA–VIA compounds through the modified Becke-Johnson potential. Phys B 410, 93–98 (2013)

    ADS  Google Scholar 

  13. Gholizadeh, R., Yu, Y.X.: Work functions of pristine and heteroatom-doped graphenes under different external electric fields: an ab initio DFT study. J Phys Chem C 118(48), 28274–28282 (2014)

    Google Scholar 

  14. Muthaiah, R., Garg, J.: First principles investigation of thermal conductivity in magnesium selenide (MgSe) with different crystalline phase. arXiv preprint arXiv:2101.12647 (2021)

  15. Rakesh Roshan, S.C., et al.: Anomalous lattice thermal conductivity in rocksalt IIA–VIA compounds. ACS Applied Energy Materials 5(1), 882–896 (2021)

    Google Scholar 

  16. Hassan, F.E.H., Amrani, B.: Structural, electronic and thermodynamic properties of magnesium chalco- genide ternary alloys. J. Phys. Condens. Matter 19(38), 386234 (2007)

    Google Scholar 

  17. Gokoglu, G., Durandurdu, M.U.R.A.T., Gulseren, O.: First principles study of structural phase stability of wide-gap semiconductors MgTe, MgS and MgSe. Comput. Mater. Sci. 47(2) (2009)

  18. Tairi, L., et al.: Phase stability and electronic behavior of MgS, MgSe and MgTe compounds. Ph. Transit. 90(10), 929–941 (2017)

    Google Scholar 

  19. Wu, H., Chen, Y., Su, X., Deng, C., Liu, Z.J.: High-pressure phase transition and lattice dynamics of rock-salt and FeSi-type phases of MgS. Philos. Mag. Lett. 94(4), 198–204 (2014)

    ADS  Google Scholar 

  20. Okuyama, H., Nakano, K., Miyajima, T.M.T., Akimoto, K.A.K.: Epitaxial growth of ZnMgSSe on GaAs substrate by molecular beam epitaxy. Jpn. J. Appl. Phys. 30(9B), L1620 (1991)

    ADS  Google Scholar 

  21. Sohel, M., Muñoz, M., Tamargo, M.C.: Molecular beam epitaxial growth and characterization of zinc- blende ZnMgSe on InP (001). Appl. Phys. Lett. 85(14), 2794–2796 (2004)

    ADS  Google Scholar 

  22. Hernaindez-Calderoīn, I.: Epitaxial growth of thin films and quantum structures of II–VI visible-band-gap semiconductors. Molecular beam epitaxy: from research to mass production, p. 311 (2012)

  23. Elsayed, H., Olguín, D., Cantarero, A., Hernández-Calderón, I.: Ab initio structural and electronic band- structure study of MgSe. Phys. Status Solidi C 252(4), 663–669 (2015)

    ADS  Google Scholar 

  24. Bordjiba, Z., Meddour, A., Bourouis, C.: Ab initio theoretical prediction of structural, electronic, and magnetic properties in the 3d (Mn)-doped zinc-blende MgSe: a DFT-mBJ approach. J. Supercond. Novel Magn. 31, 2261–2270 (2018)

    Google Scholar 

  25. Saib, S., Bouarissa, N., Rodríguez-Hernández, P., Muñoz, A.: Ab initio lattice dynamics and piezoelectric properties of MgS and MgSe alkaline earth chalcogenides. Eur. Phys. J. B 73, 185–193 (2010)

    ADS  Google Scholar 

  26. Rashid, M., Ahmad, S.A., Abo, G.S., Imran, M., Hussain, F., Noor, N.A., Karim, A.: First-principle study of structural, electronic and magnetic properties of chromium-doped magnesium selenide: An interesting demonstration of half-metallic ferromagnetism. Mater. Sci. Semicond. Process. 33, 110–118 (2015)

    Google Scholar 

  27. Poonam, P., Saini, H. S., Thakur, J., Pundir, A. K., Singh, M., & Kashyap, M. K. (2019). Structural, elec- tronic and magnetic properties of Ti-doped MgSe diluted magnetic semiconductor compound. In AIP Conference Proceedings (Vol. 2093, No. 1). AIP Publishing.

  28. Noor, N.A., Alay-e-Abbas, S.M., Sohaib, M.U., Abbas, S.G., Shaukat, A.: Ab initio calculations of half-metallic ferromagnetism in Cr-doped MgSe and MgTe semiconductors. J. Magn. Magn. Mater. 374, 164–172 (2015)

    ADS  Google Scholar 

  29. Mahmood, Q., Alay-e-Abbas, S.M., Yaseen, M., Mahmood, A., Rashid, M., Noor, N.A.: Theoretical investigation of half-metallic ferromagnetism in Mg0.75Ti0.25Y (Y= S, Se, Te) alloys by using DFT-mBJ studies. J. Supercond. Novel Magn. 29, 1387–1397 (2016)

    Google Scholar 

  30. Kumar, R., Rani, A., Alshaikhi, A.A.: Electronic and magnetic properties of Cr and V Doped CaZ (Z= S, Se). Crystals 13(7), 1069 (2023)

    Google Scholar 

  31. Rai, D.P., Laref, A., Shankar, A., Sakhya, A.P., Khenata, R., Thapa, R.K.: Spin-induced transition metal (TM) doped SnO2 a dilute magnetic semiconductor (DMS): a first principles study. J. Phys. Chem. Solids 120, 104–108 (2018)

    ADS  Google Scholar 

  32. Yang, K., et al.: Modulation of the magnetic, electronic, and optical behaviors of WS2 after metals adsorption: A first-principles study. Chem. Phys. 571, 111903 (2023)

    Google Scholar 

  33. khan Muhammad, I., Swera, K., & Abdul, M.: Computational study of 4d transition metals doped bismuthene for spintronics. Phys. E 126, 114464 (2021)

  34. Gao, Y., et al.: Effect of 4d transition metals on the electronic and magnetic properties of twin graphene. J. Magn. Magn. Mater. 564, 170127 (2022)

    Google Scholar 

  35. Cui, Z., Yang, K., Ren, K., Zhang, S., Wang, L.: Adsorption of metal atoms on MoSi2N4 monolayer: a first principles study. Mater. Sci. Semicond. Process. 152, 107072 (2022)

    Google Scholar 

  36. Wang, Y., et al.: Electronic, magnetic properties of 4d series transition metal substituted black phosphorene: a first-principles study. Appl. Surf. Sci. 480, 802–809 (2019)

    ADS  Google Scholar 

  37. Akai, H.: Fast Korringa-Kohn-Rostoker coherent potential approximation and its application to FCC Ni-Fe systems. J. Phys. Condens. Matter 1(43), 8045 (1989)

    ADS  Google Scholar 

  38. H. Akai, KKR-CPA program package (MACHIKANEYAMA), Department of Physics, Graduate School of Science, Osaka University Machikaneyama 1–1, Toyonaka 560–0043

  39. Shiba, H.: A reformulation of the coherent potential approximation and its applications. Prog. Theor. Phys. 46(1), 77–94 (1971)

    ADS  Google Scholar 

  40. Rowlands, D.A., Staunton, J.B., Györffy, B.L.: Korringa-Kohn-Rostoker nonlocal coherent-potential approximation. Phys. Rev. B 67(11), 115109 (2003)

    ADS  Google Scholar 

  41. 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(8), 1200–1211 (1980)

    ADS  Google Scholar 

  42. Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865 (1996)

    ADS  Google Scholar 

  43. Van Camp, P.E., Van Doren, V.E., Martins, J.L.: High-pressure phases of magnesium selenide and magnesium telluride. Phys. Rev. B 55(2), 775 (1997)

    ADS  Google Scholar 

  44. Drief, F., Tadjer, A., Mesri, D., Aourag, H.: First principles study of structural, electronic, elastic and optical properties of MgS MgSe and MgTe. Catal. Today 89(3), 343–355 (2004)

    Google Scholar 

  45. Bratu, C.: Thesis “Machine learning of crystal formation energies with novel structural descriptors.” (2017)

  46. Dodge, P.C.: Thesis “Determining phase stability in the Co-Al-W system using first principles methods.” (2015)

  47. Mohammad, R., Katircioglu, S.: Condens. Matter. Phys. 14(2), 1–3 (2011)

  48. Ibrir, M., Berri, S., Alleg, S., Bensalem, R.: Thermodynamic properties of Fe2B under high pressure from first- principles calculations. Energy. Procedia. 36, 612–617 (2013)

    Google Scholar 

  49. Moradi, M., Taheri, N., Rostami, M.: Structural, electronic, magnetic and vibrational properties of half- Heusler NaZrZ (Z= P, As, Sb) compounds. Phys. Lett. A 382(41), 3004–3011 (2018)

    ADS  Google Scholar 

  50. Duman, S., Bağcı, S., Tütüncü, H. M., & Srivastava, G. P.: First-principles studies of ground-state and dynamical properties of MgS, MgSe, and MgTe in the rocksalt, zinc blende, wurtzite, and nickel arsenide phases. Phys. Rev. B 73(20),(2006)

  51. Raghunathan, A., Melikhov, Y., Snyder, J.E., Jiles, D.C.: Theoretical model of temperature dependence of hysteresis based on mean field theory. IEEE Trans. Magn. 46(6), 1507–1510 (2010)

    ADS  Google Scholar 

  52. Sato, K., Katayama-Yoshida, H., Dederichs, P.H.: Curie temperatures of III–V diluted magnetic semiconductors calculated from first-principles in mean field approximation. J. Supercond. 16, 31–35 (2003)

    ADS  Google Scholar 

  53. Pal, B., Dhara, S., Giri, P.K., Sarkar, D.: Room temperature ferromagnetism with high magnetic moment and optical properties of Co doped ZnO nanorods synthesized by a solvothermal route. J. Alloy. Compd. 615, 378–385 (2014)

    Google Scholar 

  54. Miao, Q., Wang, L., Liu, Z., Wei, B., Xu, F., Fei, W.: Magnetic properties of N-doped graphene with high Curie temperature. Sci. Rep. 6(1), 1–10 (2016)

    Google Scholar 

  55. Fukushima, T., Shinya, H., Fujii, H., Sato, K., Katayama-Yoshida, H., Dederichs, P.H.: First principles studies of GeTe based dilute magnetic semiconductors. J. Phys. Condens. Matter 27(1), 015501 (2014)

    ADS  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Physics, The University of Jordan, Amman, 11942, Jordan

    J. Elkhalifeh, K. Moussa & A. Obaydatte

  2. School of Materials Science and Engineering, Dalian Jiaotong University, Dalian, 116028, People’s Republic of China

    X. Zhang

Authors
  1. J. Elkhalifeh
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. K. Moussa
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. X. Zhang
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. A. Obaydatte
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to K. Moussa.

Additional information

Publisher's Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Elkhalifeh, J., Moussa, K., Zhang, X. et al. Effect of 4d-TM on the Structural, Electronic, and Magnetic Properties of zb-MgSe. J Supercond Nov Magn 36, 1939–1952 (2023). https://doi.org/10.1007/s10948-023-06635-z

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10948-023-06635-z

Keywords

Search

Navigation