Skip to main content
SpringerLink
Log in

First-principles Predictions on Half-Metallic, Mechanical, and Acoustic Properties of CuHg2Ti-Type Mn2LiZ (Z=As, Sb) Compounds

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

Abstract

Using first-principles calculations, we predicted the half-metallic, mechanical, and acoustic properties of novel CuHg2Ti-type Mn2LiZ (Z=As, Sb) compounds. It was found that Mn2LiAs and Mn2LiSb are half-metallic ferrimagnetic compounds with gaps in the minority-spin direction of 1.094 and 1.099 eV in equilibrium state, respectively, and have an integer total magnetic moments of 2.000 μB per formula unit for adherence to the Slater-Pauling rule. It was also found that Mn2LiAs and Mn2LiSb are mechanically stable, brittle, and elastically anisotropic, and Mn2LiAs has more brittleness, more significant anisotropy, and higher Debye temperature than Mn2LiSb.

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

Similar content being viewed by others

References

  1. de Groot, R.A., Mueller, F.M., van Engen, P.G., Buschow, K.H.J.: New class of materials: half-metallic ferromagnets. Phys. Rev. Lett. 50, 2024–2027 (1983)

    ADS  Google Scholar 

  2. Graf, T., Felser, C., Parkin, S.S.P.: Simple rules for the understanding of Heusler compounds. Prog. Solid State Ch. 39, 1–50 (2011)

    Google Scholar 

  3. Zenasni, H., Faraoun, H.I., Esling, C.: First-principle prediction of half-metallic ferrimagnetism in Mn-based full-Heusler alloys with highly ordered structure. J. Magn. Magn. Mater. 333, 162–168 (2013)

    ADS  Google Scholar 

  4. Ramesh Kumar, K., Harish Kumar, N., Babu, P.D., Venkatesh, S., Ramakrishnan, S.: Investigation of atomic anti-site disorder and ferrimagnetic order in the half-metallic Heusler alloy Mn2VGa. J. Phys.: Condens. Matter 24, 336007 (2012)

    Google Scholar 

  5. Qi, S., Zhang, C.H., Chen, B., Shen, J., Chen, N.: First-principles study on the ferrimagnetic half-metallic Mn2FeAs alloy. J. Solid State Chem. 225, 8–12 (2015)

    ADS  Google Scholar 

  6. Berri, S., Ibrir, M., Maouche, D., Bensalem, R.: First principles study of structural, electronic and magnetic properties of Mn2CoAs. J. Magn. Magn. Mater. 361, 132–136 (2014)

    ADS  Google Scholar 

  7. Liu, H.Z., Meng, F., Liu, H.Y., Li, J.Q., Liu, E.K., Wu, G.H., Zhu, X.X., Jiang, C.B.: Origin of the Z - 28 rule in Mn2Cu-based Heusler alloys: a comparing study. J. Magn. Magn. Mater. 324, 2127–2130 (2012)

    ADS  Google Scholar 

  8. Kervan, S., Kervan, N.: Half-metallic properties of the CuHg2Ti-type Mn2ZnSi full-Heusler compound. Curr. Appl. Phys. 13, 80–83 (2013)

    ADS  Google Scholar 

  9. Abada, A., Amara, K., Hiadsi, S., Amrani, B.: First principles study of a new half-metallic ferrimagnets Mn2-based full Heusler compounds: Mn2ZrSi and Mn2ZrGe. J. Magn. Magn. Mater. 388, 59–67 (2015)

    ADS  Google Scholar 

  10. Kervan, N., Kervan, S., Canko, O., Atiş, M., Taşkin, F.: Half-metallic ferrimagnetism in the Mn2NbAl full-Heusler compound: a first-principles study. J. Supercond. Nov. Magn. 29, 187–192 (2015)

    Google Scholar 

  11. Gupta, D.C., Bhat, I.H.: Investigation of high spin-polarization, magnetic, electronic and half-metallic properties in RuMn2Ge and RuMn2Sb Heusler alloys. Mater. Sci. Eng. B 193, 70–75 (2015)

    Google Scholar 

  12. Bensaid, D., Hellal, T., Ameri, M., Azzaz, Y., Doumi, B., Al-Douri, Y., Abderrahim, B., Benzoudji, F.: First-principle investigation of structural, electronic and magnetic properties in Mn2RhZ (Z = Si, Ge, and Sn) Heusler alloys. J. Supercond. Nov. Magn. 29, 1843–1850 (2016)

    Google Scholar 

  13. Semari, F., Dahmane, F., Baki, N., Al-Douri, Y., Akbudak, S., Uğur, G., Uğur, Ş., Bouhemadou, A., Khenata, R., Voon, C.H.: First-principle calculations of structural, electronic and magnetic investigations of Mn2RuGe1−xSnx quaternary Heusler alloys, Chinese. J. Phys. 56, 567–573 (2018)

    Google Scholar 

  14. Wei, X.P., Chu, S.B., Mao, G.Y., Deng, H., Lei, T., Hu, X.R.: First-principles study of properties of Mn2ZnMg alloy. J. Magn. Magn. Mater. 323, 2295–2299 (2011)

    ADS  Google Scholar 

  15. Wei, X.P., Deng, J.B., Chu, S.B., Mao, G.Y., Lei, T., Hu, X.R.: Half-metallic ferrimagnetism in full-Heusler Mn2CuMg. J. Magn. Magn. Mater. 323, 185–188 (2011)

    ADS  Google Scholar 

  16. Deng, H., Wei, X.P., Lei, T., Lei, Y.: Half-metallic and antiferromagnetism property of Mn2CdMg under pressure. J. Supercond. Nov. Magn. 25, 2465–2471 (2012)

    Google Scholar 

  17. Gupta, D.C., Bhat, I.H.: A first-principles study of Mn2RuSi: magnetic, electronic and mechanical properties. J. Alloy. Compund. 575, 292–296 (2013)

    Google Scholar 

  18. Song, T., Tian, J.H., Ma, Q., Sun, X.W., Liu, Z.J.: Electronic structure, phase stability, and elastic properties of inverse Heusler compound Mn2RuSi at high pressure. J. Supercond. Nov Magn. 30, 951–958 (2017)

    Google Scholar 

  19. Song, J.T., Zhang, J.M.: The structural, electronic, magnetic and elastic properties of Ge doped half-Heusler compounds Mn2GexAs1−x (x = 0.25, 0.50, 0.75, 1.00). J. Magn. Magn. Mater. 460, 461–470 (2018)

    ADS  Google Scholar 

  20. Song, T., Sun, X.W., Tian, J.H., Wei, X.P., Wang, G.X., Ma, Q.: The effect of pressure on the structural, electronic, magnetic and thermodynamic properties of the Mn2RuGe inverse Heusler alloy. J. Magn. Magn. Mater. 428, 287–292 (2017)

    ADS  Google Scholar 

  21. Song, T., Ma, Q., Sun, X.W., Liu, Z.J., Wei, X.P., Tian, J.H.: High-pressure and high-temperature physical properties of half-metallic full-Heusler alloy Mn2RuSi by first-principles and quasi-harmonic Debye model. J. Magn. Magn. Mater. 424, 359–364 (2016)

    ADS  Google Scholar 

  22. Jiang, D.G., Ye, Y. X., Liu, H.F., Gou, Q.G., Wu, D.L., Wen, Y.F., Liu, L.L.: First-principles calculations of electronic, acoustic and anharmonic properties of Mn2RuZ (Z = Si and Ge) Heusler compounds. J. Magn. Magn. Mater. 458, 268–278 (2018)

    ADS  Google Scholar 

  23. Jiang, D.G., Ye, Y.X., Liu, H.F., Gou, Q.G., Wu, D.L., Wen, Y.F., Liu, L.L.: First-principles predictions on structural, elastic and half-metallic properties of Fe2LiAs Heusler compound. J. Magn. Magn. Mater. 458, 235–240 (2018)

    ADS  Google Scholar 

  24. Wen, Y., Zeng, X., Ye, Y., Yan, L., Wu, D., Gou, Q., Liu, L.: First-principles calculations of acoustic and anharmonic properties of ferromagnetic Cu2MnZ (Z = Al and In) Heusler alloys. J. Supercond. Nov. Magn. 31, 1847–1856 (2018)

    Google Scholar 

  25. Wen, Y., Yu, X., Zeng, X., Ye, Y., Wu, D., Gou, Q.: Ab initio calculations of the mechanical and acoustic properties of Ti2-based Heusler alloys under pressures. Eur. Phys. J. B 91, 140 (2018)

    ADS  Google Scholar 

  26. Liu, L., Zeng, X., Gou, Q., Ye, Y., Wen, Y., Ou, P.: The structural stability and mechanical properties of Cu2MnAl and Cu2MnIn under pressure: first-principles Study. J. Electron. Mater. 47, 3005–3017 (2018)

    Google Scholar 

  27. Liu, L., Wu, X., Wang, R., Mao, H., Jiang, Y., He, Y., Wen, Y.: First-principle calculations on the structural, mechanical, and electronic properties of Mn2RuSi and Mn2RuGe under pressure. J. Supercond. Nov. Magn. 31, 3667–3677 (2018)

    Google Scholar 

  28. Kresse, G., Hafner, J.: Ab initio molecular dynamics for open-shell transition metals. Phys. Rev. B 48, 13115–13118 (1993)

    ADS  Google Scholar 

  29. Kresse, G., Furthmller, J.: Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–50 (1996)

    Google Scholar 

  30. Kresse, G., Furthmller, J.: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169–11186 (1996)

    ADS  Google Scholar 

  31. Blöchl, P.E.: Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994)

    ADS  Google Scholar 

  32. Kresse, G., Joubert, D.: From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999)

    ADS  Google Scholar 

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

    ADS  Google Scholar 

  34. Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 78, 1396 (1997)

    ADS  Google Scholar 

  35. Monkhorst, H.J., Pack, J.D.: Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188–5192 (1976)

    MathSciNet  ADS  Google Scholar 

  36. Mehl, M.J., Osburn, J.E., Papaconstantopoulos, D.A., Klein, B.M.: Structural properties of ordered high-melting-temperature intermetallic alloys from first-principles total-energy calculations. Phys. Rev. B 41, 10311 (1990)

    ADS  Google Scholar 

  37. Francis, B.: Finite elastic strain of cubic crystals. Phys. Rev. 71, 809–824 (1947)

    MATH  Google Scholar 

  38. Skaftouros, S., Özdoğan, K., Şaşloğlu, E., Galanakis, I.: Generalized Slater–Pauling rule for the inverse Heusler compounds. Phys. Rev. B 87, 024420–024426 (2013)

    ADS  Google Scholar 

  39. Inomata, K., Ikeda, N., Tezuka, N., Goto, R., Sugimoto, S., Wojcik, M., Jedryka, E.: Highly spin-polarized materials and devices for spintronics. Sci. Technol. Adv. Mater. 9, 014101 (2008)

    Google Scholar 

  40. Li, X.X., Yang, J.L.: First-principles design of spintronics materials. Natl. Sci. Rev. 3, 365–381 (2016)

    Google Scholar 

  41. Özdog͂an, K., Galanakis, I., Şaşiog͂lu, E., Aktaş, B.: Defect-driven appearance of half-metallic ferrimagnetism in Co–Mn-based Heusler alloys. Solid State Commun. 142, 492–497 (2007)

    ADS  Google Scholar 

  42. žutiĆ, I., Fabian, J., Das Sarma, S.: Spintronics: fundamentals and applications. Rev. Mod. Phys. 76, 323–410 (2004)

    ADS  Google Scholar 

  43. Hill, R.: The elastic behaviour of a crystalline aggregate. Proc. Phys. Soc. A 65, 349–354 (1952)

    ADS  Google Scholar 

  44. Voigt, W.: Lehrbuch der kristallphysik. Leipzig, Taubner (1928)

    MATH  Google Scholar 

  45. Reuss, A.: Calculation of the flow limits of mixed crystals on the basis of the plasticity of monocrystals. Z. Angew. Math. Mech. 9, 49–58 (1929)

    Google Scholar 

  46. Mouhat, F., Coudert, F.X.: Necessary and sufficient elastic stability conditions in various crystal systems. Phys. Rev. B 90, 224104–224107 (2014)

    ADS  Google Scholar 

  47. Pugh, S. F.: Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos. Mag. 45, 823–843 (1954)

    Google Scholar 

  48. Frantsevich, I. N., Voronov, F. F., Bokuta, S.A.: . In: Frantsevich, I. N. (ed.) Elastic constants and elastic moduli of metals and insulators handbook, pp 60–180. Kiev, Naukova Dumka (1983)

  49. Pettifor, D. G.: Theoretical predictions of structure and related properties of intermetallics. Mater. Sci. Technol. 8, 345–349 (1992)

    Google Scholar 

  50. Nye, J. F.: Physical properties of crystals: their representation by tensors and matrices. Oxford University Press, New York (1985)

    MATH  Google Scholar 

  51. Zener, C.: Elasticity and anelasticity of metals. University of Chicago, Chicago (1948)

    MATH  Google Scholar 

  52. Ranganthan, S.I., Ostoja-Starzewski, M.: Universal elastic anisotropy index. Phys. Rev. Lett. 101, 055504 (2008)

    ADS  Google Scholar 

  53. Kube, C.M.: Elastic anisotropy of crystals. AIP Adv. 6, 095209 (2016)

    ADS  Google Scholar 

  54. Schreiber, E., Anderson, O. L., Soga, N.: Elastic constants and their measurements. McGraw, New York (1973)

    Google Scholar 

  55. Anderson, O. L.: A simplified method for calculating the debye temperature from elastic constants. J. Phys. Chem. Solids 24, 909–917 (1963)

    ADS  Google Scholar 

Download references

Funding

This work was supported by the National Natural Science Foundation of China (51661013), the Science Funds of Natural Science Foundation of Jiangxi Province (20171BAB201020), the Technology Research Project of Jiangxi Provincial Department of Education (GJJ160737), and the PhD Start-up Fund of Natural Science Foundation of Jinggangshan University (JZB15007).

Author information

Authors and Affiliations

  1. School of Mathematical Sciences and Physics, Jinggangshan University, Ji’an, 343009, People’s Republic of China

    Daguo Jiang, Yuanxiu Ye, Weibo Yao, Dongwen Zeng, Jie Zhou, Wen Ruan & Yufeng Wen

  2. School of Materials Science and Engineering, Shanghai Jiaotong University, Shanghai, 200240, People’s Republic of China

    Yufeng Wen

Authors
  1. Daguo Jiang
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Yuanxiu Ye
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Weibo Yao
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Dongwen Zeng
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Jie Zhou
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Wen Ruan
    View author publications

    You can also search for this author in PubMed Google Scholar

  7. Yufeng Wen
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Yufeng Wen.

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

Jiang, D., Ye, Y., Yao, W. et al. First-principles Predictions on Half-Metallic, Mechanical, and Acoustic Properties of CuHg2Ti-Type Mn2LiZ (Z=As, Sb) Compounds. J Supercond Nov Magn 33, 1065–1072 (2020). https://doi.org/10.1007/s10948-019-05319-x

Download citation

  • Received:

  • Accepted:

  • Published:

  • Issue Date:

  • DOI: https://doi.org/10.1007/s10948-019-05319-x

Keywords

Search

Navigation