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Ab initio study of structural, elastic, and electronic properties of Mo3.46B12 under high pressure

  • J. León-Flores
  • M. Romero
  • J. L. Rosas
  • R. EscamillaEmail author
Regular Article
  • 20 Downloads

Abstract

First-principles calculations are performed to investigate the structural, elastic, and electronic properties of the Mo3.46B12 under pressure based on the generalized gradient approximation (GGA) proposed by Perdew–Wang (PW91). The initial results show that the optimized lattice parameters at a pressure of zero GPa are in good agreement with the experimental and other theoretical results. The effect of high pressure on the crystal structure reveals that the compression along the c-axis is stronger than along the a-axis. We find that the elastic constants, elastic modulus, hardness, and Debye temperature (θD) increase and the Grüneisen parameter (γ) decreases due to stiffening of the crystal structure under pressure. Consequently, the structure is mechanically stable, brittle, and elastically anisotropic. Finally, the density of states at Fermi level N(EF) decreases under pressure due to decreasing of the B 2p states.

Graphical abstract

Keywords

Solid State and Materials 

References

  1. 1.
    M. Wang, Y. Li, T. Cui, Y. Ma, G. Zou, Appl. Phys. Lett. 93, 101905 (2008) ADSCrossRefGoogle Scholar
  2. 2.
    A.N. Kolmogorov, S. Shah, E.R. Margine, A.F. Bialon, T. Hammerschmidt, R. Drautz, Phys. Rev. Lett. 105, 217003 (2010) ADSCrossRefGoogle Scholar
  3. 3.
    H. Gou, N. Dubrovinskaia, E. Bykova, A.A. Tsirlin, D. Kasinathan, W. Schnelle, A. Richter, M. Merlini et al., Phys. Rev. Lett. 111, 157002 (2013) ADSCrossRefGoogle Scholar
  4. 4.
    M. Zhang, H. Yan. Solid State Commun. 187, 53 (2014) ADSCrossRefGoogle Scholar
  5. 5.
    R. Escamilla, E. Carvajal, M. Cruz-Irisson, M. Romero, R. Gómez, V. Marquina, D.H. Galvan, A. Duran, J. Mol. Struct. 1125, 350 (2016) ADSCrossRefGoogle Scholar
  6. 6.
    P.A. Kumar, A.T. Satya, P.V.S. Reddy, M. Sekar, V. Kanchana, G. Vaitheeswaran, A. Mani, S. Kalavathi, N.V.C. Shekar, J. Phys. Chem. Solids 109, 18 (2017) ADSCrossRefGoogle Scholar
  7. 7.
    M.M. Zhong, C. Huang, C.L. Tian, Int. J. Mod. Phys. B 30, 1650201 (2016) ADSCrossRefGoogle Scholar
  8. 8.
    Y. Liang, X. Yuan, Z. Fu, Y. Li, Z. Zhong, Appl. Phys. Lett. 101, 181908 (2012) ADSCrossRefGoogle Scholar
  9. 9.
    G.V. Samsonov, T.I. Serebryakova, V.A. Neronov, Boridy (Atomizdat, Moscow, 1975) Google Scholar
  10. 10.
    M. Sekar, N.V.C. Shekar, S. Appalakondaiah, G. Shwetha, G. Vaitheeswaran, V. Kanchana, J. Alloys Compd. 654, 554 (2016) CrossRefGoogle Scholar
  11. 11.
    F. Galasso, A. Paton, Trans. AIME 242, 754 (1968) Google Scholar
  12. 12.
    Y. Liang, X. Yuan, W. Zhang, Phys. Rev. B 83, 220102(R) (2011) ADSCrossRefGoogle Scholar
  13. 13.
    T. Lundstrom, I. Rosenberg, J. Solid State Chem. 6, 299 (1973) ADSCrossRefGoogle Scholar
  14. 14.
    M. Zhang, H. Wang, H. Wang, T. Cui, Y. Ma, J. Phys. Chem. C 114, 6722 (2010) CrossRefGoogle Scholar
  15. 15.
    C. Ying, X. Bai, Y. Du, E. Zhao, L. Lin, Q. Hou, Int. J. Mod. Phys. B 30, 1650131 (2016) ADSCrossRefGoogle Scholar
  16. 16.
    R.F. Zhang, D. Legut, Z.J. Lin, Y.S. Zhao, H.K. Mao, S. Veprek, Phys. Rev. Lett. 108, 255502 (2012) ADSCrossRefGoogle Scholar
  17. 17.
    L.P. Ding, P. Shao, F.H. Zhang, C. Lu, L. Ding, S.Y. Ning, X.F. Huang, Inorg. Chem. 55, 7033 (2016) CrossRefGoogle Scholar
  18. 18.
    N. Gonzalez, Sci. Rep. 7, 4082 (2017) ADSCrossRefGoogle Scholar
  19. 19.
    P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964) ADSCrossRefGoogle Scholar
  20. 20.
    W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965) ADSCrossRefGoogle Scholar
  21. 21.
    M.D. Segall, P.J.D. Lindan, M.J. Probert, C.J. Pickard, P.J. Hasnip, S.J. Clark, M.C. Payne, J. Phys.: Condens. Matter 14, 2717 (2002) ADSGoogle Scholar
  22. 22.
    J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992) ADSCrossRefGoogle Scholar
  23. 23.
    D. Vanderbilt, Phys. Rev. B 41, 7892 (1990) ADSCrossRefGoogle Scholar
  24. 24.
    L. Nordheim, Ann. Phys. 401, 607 (1931) CrossRefGoogle Scholar
  25. 25.
    L. Bellaiche, D. Vanderbilt, Phys. Rev. B 61, 7877 (2000) ADSCrossRefGoogle Scholar
  26. 26.
    H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976) ADSMathSciNetCrossRefGoogle Scholar
  27. 27.
    R. Fletcher, in Practical Methods of Optimization (Wiley, New York, 1980), Vol. 1 Google Scholar
  28. 28.
    J.W. Simonson, D. Wu, S.J. Poon, S.A. Wolf, J. Supercond. Nov. Magn. 23, 417 (2010) CrossRefGoogle Scholar
  29. 29.
    R. Hill, Proc. Phys. Soc. A 65, 349 (1952) ADSCrossRefGoogle Scholar
  30. 30.
    W. Voigt, Lehrbuch der Kristallphysik (Teubner, Leipzig, 1928) Google Scholar
  31. 31.
    A. Reuss, J. Appl. Math. Mech. 9, 49 (1929) Google Scholar
  32. 32.
    O.L. Anderson, J. Phys. Chem. Solids 24, 909 (1963) ADSCrossRefGoogle Scholar
  33. 33.
    M. Romero, R. Escamilla, Comput. Mater. Sci. 55, 142 (2012) CrossRefGoogle Scholar
  34. 34.
    S.F. Pugh, Philos. Mag. 45, 823 (1954) CrossRefGoogle Scholar
  35. 35.
    X. Chong, Y. Jiang, R. Zhou, J. Feng, Ceram. Int. 42, 2117 (2016) CrossRefGoogle Scholar
  36. 36.
    A.O. Lyakhov, A.R. Oganov, Phys. Rev. B 84, 092103 (2011) ADSCrossRefGoogle Scholar
  37. 37.
    X.Q. Chen, H. Niu, D. Li, Y. Li, Intermetallics 19, 1275 (2011) CrossRefGoogle Scholar
  38. 38.
    V. Kanchana, G. Vaitheeswaran, A. Svane, A. Delin, J. Phys. Condens. Matter 18, 9615 (2006) ADSCrossRefGoogle Scholar
  39. 39.
    V. Kanchana, G. Vaitheeswaran, A. Svaneb, J. Alloys Compd. 455, 480 (2008) CrossRefGoogle Scholar
  40. 40.
    E. Schreiber, O.L. Anderson, N. Soga, Elastic Constants and Their Measurements (McGraw-Hill, New York, 1973) Google Scholar
  41. 41.
    G. Zhang, T. Bai, Y. Zhao, Y. Hu, Materials 9, 703 (2016) ADSCrossRefGoogle Scholar
  42. 42.
    P. Rajpoot, A. Rastogi, U.P. Verma, Philos. Mag. 98, 422 (2018) ADSCrossRefGoogle Scholar
  43. 43.
    M.T. Dove, Structure and Dynamics (Oxford University Press, Oxford, 2003) Google Scholar
  44. 44.
    Y. Liang, J. Yang, X. Yuan, W. Qiu, Z. Zhong, J. Yang, W. Zhang, Sci. Rep. 4, 5063 (2014) ADSCrossRefGoogle Scholar
  45. 45.
    I. Loa, K. Syassen, Solid State Commun. 118, 279 (2001) ADSCrossRefGoogle Scholar

Copyright information

© EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de MéxicoMéxicoMexico
  2. 2.Facultad de Ciencias, Universidad Nacional Autónoma de MéxicoMéxicoMexico

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