Skip to main content
SpringerLink
Log in

Ab Initio Full-Potential Study of the Structural, Electronic, and Magnetic Properties of the Cubic Sr0.75Ti0.25X (X = S, Se, and Te) Ternary Alloys

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

Abstract

Ab initio predictions for strontium chalcogenides such as SrS, SrSe, and SrTe doped with magnetic titanium (Ti) element as the Sr1 − xTixX (X = S, Se, and Te) diluted magnetic semiconductor (DMS) compounds in rock-salt ferromagnetic structure have been studied at concentration x = 0.25, by using the full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method within the framework of spin-polarized density functional theory (SP-DFT). It has been verified that the ferromagnetic (FM) state of the investigated systems is the most stable phase. The estimated structural parameters of strontium chalcogenides are in good agreement with other available theoretical and experimental values. Predicted band structure and density of states have indicated that Sr0.75Ti0.25S, Sr0.75Ti0.25Se, and Sr0.75Ti0.25Te compounds have a half-metallic ferromagnetic behaviors with a direct band gap at (Γ − Γ) direction of the spin down case. In addition, the important half-metallic gaps confirm the right ferromagnetic nature of the compounds used. The results obtained from the magnetic moments showed that the Ti impurity element has major contribution compared with nonmagnetic Sr, S, Se, and Te atoms. The value of total magnetic moments has been evaluated to equal to 2 μB per Ti atom. Considering the significance of the obtained results, the suitable half-metallic features of Sr0.75Ti0.25X (X = S, Se, and Te) compounds can play an important role 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

Similar content being viewed by others

References

  1. Žutić, I., Fabian, J., Das Sarma, S.: Spintronics: fundamentals and applications. Rev. Mod. Phys. 76, 323 (2004)

    ADS  Google Scholar 

  2. Wolf, S.A., Awschalom, D.D., Buhrman, R.A., Daughton, J.M., von Molnár, S., Roukes, M.L., Chtchelkanova, A.Y., Treger, D.M.: Spintronics: a spin-based electronics vision for the future. Science. 294, 1488–1495 (2001)

    ADS  Google Scholar 

  3. Ohno, H., Matsukura, F., Ohno, Y.: JSAP Int. 5, 4 (2002)

  4. Jain, M., Kronik, L., Chelikowsky, J.R., Godlevsky, V.V.: Electronic structure and spin polarization of Mn-containing dilute magnetic III-V semiconductors. Phys. Rev. B. 64, 245205 (2001)

    ADS  Google Scholar 

  5. Guan, Z., Wang, W., Huang, J., Wu, X., Li, Q., Yang, J.: Tunable electronic and magnetic properties of graphene flake-doped boron nitride nanotubes. J. Phys. Chem. C. 118(49), 28616–28624 (2014)

    Google Scholar 

  6. Guan, Z., Si, C., Hu, S., Duan, W.: First-principles study of line-defect-embedded zigzag graphene nanoribbons: electronic and magnetic properties. Phys. Chem. Chem. Phys. 18(17), 12350–12356 (2016)

    Google Scholar 

  7. Guan, Z., Wang, J., Huang, J., Wu, X., Li, Q., Yang, J.: Metal-free magnetism and half-metallicity of carbon nitride nanotubes: a first-principles study. J. Phys. Chem. C. 118(39), 22491–22498 (2014)

    Google Scholar 

  8. Wang, S., Yu, J.: Magnetic behaviors of 3d transition metal-doped silicane: a first-principle study. J. Supercond. Nov. Magn. 31(9), 2789–2795 (2018)

    Google Scholar 

  9. Wang, S., Zhang, P., Ren, C., Tian, H., Pang, J., Song, C., Sun, M.: Valley hall effect and magnetic moment in magnetized silicene. J. Supercond. Nov. Magn. 32(9), 2947–2957 (2019)

    Google Scholar 

  10. Wang, S.-K., Wang, J.: Spin and valley filter in strain engineered silicene. Chin. Phys. B. 24(3), 037202 (2015)

    ADS  Google Scholar 

  11. Fang, C.M., De Wijs, G.A., De Groot, R.A.: Spin-polarization in half-metals. J. Appl. Phys. 91, 8340–8344 (2002)

    ADS  Google Scholar 

  12. Yogeswari, M., Kalapana, G.: Ab initio electronic structure calculations of half-metallic ferromagnetism in calcium chalcogenides doped with B, C and N. Mod. Phys. Lett. B. 25, 1537–1548 (2011)

    ADS  Google Scholar 

  13. Sato, K., Katayama-Yoshida, H.: First principles materials design for semiconductor spintronics. Semicond. Sci. Technol. 17, 367–376 (2002)

    ADS  Google Scholar 

  14. Sato, K., Katayama-Yoshida, H.: Ab initio study on the magnetism in ZnO-, ZnS-, ZnSe- and ZnTe-based diluted magnetic semiconductors. Phys. Stat. Sol. 229(2), 673–680 (2002)

    ADS  Google Scholar 

  15. Dietl, T.: Ferromagnetic semiconductors. Semicond. Sci. Technol. 17(4), 377 (2002)

    ADS  Google Scholar 

  16. Dietl, T.: Origin of ferromagnetic response in diluted magnetic semiconductors and oxides. J. Phys, Condens. Matter. 19, 165204 (2007)

    ADS  Google Scholar 

  17. Dwarakanadha Reddy, Y., Reddy, B.K., Sreekantha Reddy, D., Reddy, D.R.: Optical and electrical studies of vapour phase grown Cd1−xCoxTe crystals. J. Spectrochim. Acta Part. A. 70, 934–938 (2008)

    ADS  Google Scholar 

  18. Noor, N.A., Alay-e-Abbas, S.M., Saeed, Y., Ghulam Abbas, S.M., Shaukat, A.: Ab initio study of electronic structure and magnetic properties in ferromagnetic Be1−xMnxSe and Be1−xMnxTe alloys. J. Magn. Magn. Mater. 339, 11–19 (2013)

    ADS  Google Scholar 

  19. Yahi, H., Meddour, A.: Structural, electronic and magnetic properties of Cd1–xTMxS (TM = Co and V) by ab-initio calculations. J. Magn. Magn. Mater. 401, 116–123 (2016)

    ADS  Google Scholar 

  20. Sajjad, M., Manzoor, S., Zhang, H.X., Noor, N.A., Alay-e-Abbas, S.M., Shaukat, A., Khenata, R.: The half-metallic ferromagnetism character in Be1−xVxY (Y = Se and Te) alloys: an ab-initio study. J. Magn. Magn. Mater. 379, 63–73 (2015)

    ADS  Google Scholar 

  21. Huang, Y., Jie, W., Zhou, Y., Zha, G.: Structural stability and half-metallic features of Zn0.5Cr0.5S under pressure. J. Mater. Sci. Technol. 30(3), 234–238 (2014)

    Google Scholar 

  22. Saini, H.S., Singh, M., Reshak, A.H., Kashyap, M.K.: Variation of half metallicity and magnetism of Cd1−xCrxZ (Z = S, Se and Te) DMS compounds on reducing dilute limit. J. Magn. Magn. Mater. 331, 1–6 (2013)

    ADS  Google Scholar 

  23. Hamidane, O., Meddour, A., Bourouis, C.: Half-metallic ferromagnetism character in Cr-doped CaS diluted magnetic insulator and semiconductor: an ab initio study. J. Supercond. Nov. Magn. 32(7), 2155–2164 (2019)

    Google Scholar 

  24. Gous, M.H., Meddour, A., Bourouis, C.: First-principles study of structural, electronic and magnetic properties of Cr-doped MgS. J. Supercond. Nov. Magn. 29(11), 2849–2857 (2016)

    Google Scholar 

  25. Hamidane, O., Meddour, A., Bourouis, C.: First-principle predictions of electronic properties and half-metallic ferromagnetism in vanadium-doped rock-salt CaS. J. Electron. Mater. 48(5), 3276–3284 (2019)

    ADS  Google Scholar 

  26. Sajjad, M., Zhang, H.X., Noor, N.A., Alay-e-Abbas, S.M., Shaukat, A., Mahmood, Q.: Study of half-metallic ferromagnetism in V-doped CdTe alloys by using first-principles calculations. J. Magn. Magn. Mater. 343, 177–183 (2013)

    ADS  Google Scholar 

  27. Bourouis, C., Meddour, A.: First-principles study of structural, electronic and magnetic properties in Cd1−xFexS diluted magnetic semiconductors. J. Magn. Magn. Mater. 324, 1040–1045 (2012)

    ADS  Google Scholar 

  28. Alay-e-Abbas, S.M., Wong, K.M., Noor, N.A., Shaukat, A., Lei, Y.: An ab-initio study of the structural, electronic and magnetic properties of half-metallic ferromagnetism in Cr-doped BeSe and BeTe. Solid State Sci. 14, 1525–1535 (2012)

    ADS  Google Scholar 

  29. Doumi, B., Mokaddem, A., Dahmane, F., Sayede, A., Tadjer, A.: A novel theoretical design of electronic structure and half-metallic ferromagnetism in the 3d (V)-doped rock-salts SrS, SrSe, and SrTe for spintronics. RSC Adv. 5. 112, 92328–92334 (2015)

    Google Scholar 

  30. Doumi, B., Mokaddem, A., Temimi, L., Beldjoudi, N., Elkeurti, M., Dahmane, F., Sayede, A., Tadjer, A., Ishak-Boushaki, M.: First-principle investigation of half-metallic ferromagnetism in octahedrally bonded Cr-doped rock-salt SrS, SrSe, and SrTe. Eur.Phys. J. B. 88, 93 (2015)

    ADS  Google Scholar 

  31. Behbahani, M.A., Moradi, M., Rostami, M.: First-principles investigation of electronic, half-metallic, and optical properties of Ti-doped MgTe semiconductors with various concentrations of dopant. J. Electron. Mater. 47(5), 2565–2575 (2018)

    Google Scholar 

  32. Saini, H.S., Poonam, Pundir, A.K., Singh, M., Thakur, J., Kashyap, M.K.: Prediction of half metallicity in Ti-doped BeSe: a spintronics material. AIP Conf. Proc. 2115, 030498 (2019)

    Google Scholar 

  33. Chen, Y., Mi, W., Yang, J., Song, Q., Yan, H., Wei, T., Guo, Y.: Electronic structures and magnetic properties in Ti-doped ZnS. Solid State Commun. 205, 9 (2015)

    Google Scholar 

  34. Lardjane, S., Merad, G., Faraoun, H. I.: Electronic structure and magnetic properties of Ti-doped ZnO. MRS Online Proc. Library Arch. 1183 (2009)

  35. Varsheny, D., Kaurav, N., Kinge, R., Singh, R.K.: High-pressure structural (B1–B2) phase transition and elastic properties of II–VI semiconducting Sr chalcogens. Comput. Mater. Sci. 41, 529–537 (2008)

    Google Scholar 

  36. Bhardwaj, P., Singh, S., Gaur, N.K.: Phase transition, mechanical properties and stability of strontium chalcogenides under high pressure. THEOCHEM J. Mol. Struct. 897, 95–99 (2009)

    Google Scholar 

  37. Cheng, Y., Lu, L.Y., Jia, O.H., Chen, X.R.: Phase transition and thermodynamic properties of SrS via first-principles calculations. Chin. Phys. B. 17, 1355–1359 (2008)

    Google Scholar 

  38. Marinalli, F., Dupin, H., Lichanot, A.: Comparison of elastic constants and electronic structures in the series of the alkaline-earth selenides: a quantum chemical approach. J. Phys. Chem. Solids. 61, 1707–1715 (2000)

    ADS  Google Scholar 

  39. Pandey, R., Lepak, P., Jaffe, J.E.: Electronic structure of alkaline-earth selenides. Phys. Rev. B. 46, 4976 (1992)

    ADS  Google Scholar 

  40. Dadsetani, M., Pourghazi, A.: Optical properties of strontium monochalcogenides from first principles. Phys. Rev. B. 73, 195102 (2006)

    ADS  Google Scholar 

  41. Ching, W.Y., Gan, F., Huang, M.Z.: Band theory of linear and nonlinear susceptibilities of some binary ionic insulators. Phys. Rev. B. 52, 1596 (1995)

    ADS  Google Scholar 

  42. Hasegawa, A., Yanase, A.: Electronic structure of Sr monochalcogenides. J. Phys. C. 13, 1995 (1980)

    ADS  Google Scholar 

  43. Shameen Banu, I.B., Rajagopalan, M., Planivel, B., Kalpana, G., Shenbagaraman, P.: Structural and electronic properties of SrS, SrSe, and SrTe under pressure. J. Low Temp. Phys. 112, 211–226 (1998)

    ADS  Google Scholar 

  44. Uğur, Ş.: Theoretical study of the phonon properties of SrS. Mater. Sci. Eng. B. 162(2), 116–119 (2009)

    Google Scholar 

  45. Labidi, S., Meradji, H., Labidi, M., Ghemid, S., Drablia, S., El Haj Hassan, F.: First principles calculations of structural, electronic and thermodynamic properties of SrS, SrSe, SrTe compounds and SrS1−xSex alloy. Phys. Procedia. 2, 1205 (2009)

    ADS  Google Scholar 

  46. Syassen, K., Christensen, N.E., Winzen, H., Fisher, K., Evers, J.: Optical response and band-structure calculations of alkaline-earth tellurides under pressure. Phys. Rev. B. 35, 4052 (1987)

    ADS  Google Scholar 

  47. Luo, H., Greene, R.G., Ruoff, A.L.: High-pressure phase transformation and the equation of state of SrSe. Phys. Rev. B. 49, 15341 (1994)

    ADS  Google Scholar 

  48. Zimmer, H.G., Winzen, H., Syassen, K.: High-pressure phase transitions in CaTe and SrTe. Phys. Rev. B. 32, 4066 (1985)

    ADS  Google Scholar 

  49. Khenata, R., Baltache, H., Rérat, M., Driz, M., Sahnoun, M., Bouhafs, B., Abbar, B.: First-principle study of structural, electronic and elastic properties of SrS, SrSe and SrTe under pressure. Physica B. 339, 208–215 (2003)

    ADS  Google Scholar 

  50. Souadkia, M., Bennecer, B., Kalarasse, F., Mellouki, A.: Ab initio calculation of vibrational and thermodynamic properties of SrX (S, Se, Te) in the B1 (NaCl) and B2 (CsCl) structures. Comput. Mater. Sci. 50, 1701 (2011)

    Google Scholar 

  51. Doumi, B., Mokaddem, A., Ishak-Boushaki, M., Bensaid, D.: First principle investigation of magnetic and electronic properties of vanadium- and chromium-doped cubic aluminum phosphide. Mater. Sci. Semicond. Process. 32, 166–171 (2015)

    Google Scholar 

  52. Nakanishi, Y., Ito, T., Hatanaka, Y., Shimaoka, G.: Preparation and luminescent properties of SrSe: Ce thin films. Appl. Surf. Sci. 65, 515–519 (1993)

    ADS  Google Scholar 

  53. Asano, S., Yamashita, N., Nakao, Y.: Luminescence of the Pb2+-ion dimer center in CaS and CaSe phosphors. Phys. Status Solidi B. 89, 663–673 (1978)

    ADS  Google Scholar 

  54. Pandey, R., Sivaraman, S.: Spectroscopic properties of defects in alkaline-earth sulfides. J. Phys. Chem. Solids. 52, 211–225 (1991)

    ADS  Google Scholar 

  55. Kohn, W., Sham, L.J.: Self-consistent equations including exchange and correlation effects. Phys. Rev. A. 140, 1133 (1965)

    ADS  MathSciNet  Google Scholar 

  56. Hohenberg, P., Kohn, W.: Density functional theory (DFT). Phys. Rev. B. 136, 864 (1964)

    ADS  Google Scholar 

  57. Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: WIEN2k, an augmented plane wave plus local orbitals program for calculating crystal properties. Vienna University of Technology, Vienna (2001)

    Google Scholar 

  58. Andersen, O.K.: Linear methods in band theory. Phys. Rev. B. 12, 3060 (1975)

    ADS  Google Scholar 

  59. Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996)

    ADS  Google Scholar 

  60. Muranghan, F.D.: The compressibility of media under extreme pressures. Proc. Natl. Acad. Sci. U. S. A. 30, 244–247 (1944)

    ADS  MathSciNet  Google Scholar 

  61. Sanvito, S., Ordejon, P., Hill, N.A.: First-principles study of the origin and nature of ferromagnetism in Ga1-xMnxAs. Phys. Rev. B. 63, 165206 (2001)

    ADS  Google Scholar 

  62. Los, A., Los, V.: Magnetic properties of transition-metal-doped silicon carbide diluted magnetic semiconductors. Properties and Applications of Silicon Carbide. 89 (2011)

Download references

Acknowledgments

The three of us (N. Hamidane, H. Baaziz, and Z. Charifi) would like to thank the directorate general for scientific research and technological development for their financial support during the realization of this work.

Author information

Authors and Affiliations

  1. Laboratory of Computer, Mathematics and Physics for Agriculture and Forestry, University of Bouira, Bouira, Algeria

    N. Hamidane

  2. Department of Physics, Faculty of Science and Applied Sciences, University of Bouira, 10000, Bouira, Algeria

    N. Hamidane

  3. Laboratory of Physics and Chemistry Materials, University of M’sila, M’sila, Algeria

    Hakim Baaziz, K. Baddari & Z. Charifi

  4. Department of Physics, Faculty of Science, University of M’sila, 28000, M’sila, Algeria

    Hakim Baaziz, K. Baddari & Z. Charifi

  5. Faculty of Science and Art Department of Physics, Dumlupınar University, 43000, Kütahya, Turkey

    H. Y. Ocak

  6. Department of Physics, Faculty of Science, Gazi University, 06500, Ankara, Turkey

    Ş. Uğur & G. Uğur

Authors
  1. N. Hamidane
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Hakim Baaziz
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. H. Y. Ocak
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. K. Baddari
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Ş. Uğur
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. G. Uğur
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Z. Charifi
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Hakim Baaziz.

Additional information

Publisher’s note

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

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Hamidane, N., Baaziz, H., Ocak, H.Y. et al. Ab Initio Full-Potential Study of the Structural, Electronic, and Magnetic Properties of the Cubic Sr0.75Ti0.25X (X = S, Se, and Te) Ternary Alloys. J Supercond Nov Magn 33, 3263–3272 (2020). https://doi.org/10.1007/s10948-020-05527-w

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10948-020-05527-w

Keywords

Search

Navigation