Skip to main content
SpringerLink
Log in

Structural, anisotropic and electronic properties of C96 under pressure

  • Regular Article
  • Published:
The European Physical Journal B Aims and scope Submit manuscript

Abstract

An investigation of the structural, elastic, electronic and anisotropic properties of C96 under high pressure has been calculated using first-principles calculations based on density functional theory, as implemented in the Cambridge Serial Total Energy Package code. At elevated pressures, the elastic constants and shear modulus, Young’s modulus and Poisson’s ratio for C96 increase with pressure increasing. The anisotropy studies of Young’s modulus, shear modulus, Poisson’s ratio, Zener anisotropy index, the universal elastic anisotropy index A U and hardness show that C96 exhibits a small anisotropy. The sound velocities, Debye temperature and band gap of C96 under high pressure are also calculated.

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

Similar content being viewed by others

References

  1. A.R. Oganov, Modern Methods of Crystal Structure Prediction (Wiley-VCH, Weinheim, 2010)

  2. A.R. Oganov, J. Chen, C. Gatti, Y.Z. Ma, Y.M. Ma, C.W. Glass, Z.X. Liu, T. Yu, O.O. Kurakevych, V.L. Solozhenko, Nature 457, 863 (2009)

    Article  ADS  Google Scholar 

  3. Y.M. Ma, M. Eremets, A.R. Oganov, Y. Xie, I. Trojan, S. Medvedev, A.O. Lyakhov, M. Valle, V. Prakapenka, Nature 458, 182 (2009)

    Article  ADS  Google Scholar 

  4. R.B. Heimann, S.E. Evsyukov, Y. Koga, Carbon 35, 1654 (1997)

    Article  Google Scholar 

  5. S. Iijima, Nature 354, 56 (1991)

    Article  ADS  Google Scholar 

  6. E.A. Ekimov, V.A. Sidorov, E.D. Bauer, N.N. Mel’nik, N.J. Curro, J.D. Thompson, S.M. Stishov, Nature 428, 542 (2004)

    Article  ADS  Google Scholar 

  7. J.C. Meyer, A.K. Geim, M.I. Katsnelson, K.S. Novoselov, T.J. Booth, S. Roth, Nature 446, 60 (2007)

    Article  ADS  Google Scholar 

  8. Q. Li, Y. Sun, Z. Li, Y. Zhou, Scr. Mater. 65, 229 (2011)

    Article  Google Scholar 

  9. Q. Li, Y. Ma, A.R. Oganov, H. Wang, H. Wang, Y. Xu, T. Cui, H.K. Mao, G. Zou, Phys. Rev. Lett. 102, 175506 (2009)

    Article  ADS  Google Scholar 

  10. K. Umemoto, R.M. Wentzcovitch, S. Saito, T. Miyake, Phys. Rev. Lett. 10, 125504 (2010)

    Article  ADS  Google Scholar 

  11. X.F. Zhou, G.R. Qian, X. Dong, L. Zhang, Y. Tian, H.T. Wang, Phys. Rev. B 82, 134126 (2010)

    Article  ADS  Google Scholar 

  12. Y.M. Liu, M.C. Lu, M. Zhang, Phys. Lett. A 378, 3326 (2014)

    Article  ADS  Google Scholar 

  13. Q. Wei, M.G. Zhang, H.Y. Yan, Z.Z. Lin, X.M. Zhu, Europhys. Lett. 107, 27007 (2014)

    Article  ADS  Google Scholar 

  14. M.J. Xing, B.H. Li, Z.T. Yu, Q. Chen, Commun. Theor. Phys. 64, 237 (2015)

    Article  ADS  Google Scholar 

  15. M.J. Xing, B.H. Li, Z.T. Yu, Q. Chen, J. Mater. Sci. 50, 7104 (2015)

    Article  ADS  Google Scholar 

  16. J.T. Wang, C. Chen, Y. Kawazoe, Phys. Rev. Lett. 106, 075501 (2011)

    Article  ADS  Google Scholar 

  17. M. Amsler, J.A. Flores-Livas, L. Lehtovaara, F. Balima, S.A. Ghasemi, D. Machon, S. Pailh‘es, A. Willand, D. Caliste, S. Botti, A.S. Miguel, S. Goedecker, M.A.L. Marques, Phys. Rev. Lett. 108, 065501 (2012)

    Article  ADS  Google Scholar 

  18. Z. Li, F. Gao, Z. Xu, Phys. Rev. B 85, 144115 (2012)

    Article  ADS  Google Scholar 

  19. H. Niu, X.Q. Chen, S. Wang, D. Li, W.L. Mao, Y. Li, Phys. Rev. Lett. 108, 135501 (2012)

    Article  ADS  Google Scholar 

  20. Q. Zhu, Q. Zeng, A.R. Oganov, Phys. Rev. B 85, 201407 (2012)

    Article  ADS  Google Scholar 

  21. Y. Liang, W. Zhang, L. Chen, Europhys. Lett. 87, 56003 (2009)

    Article  ADS  Google Scholar 

  22. X.L. Sheng, Q.B. Yan, F. Ye, Q.R. Zheng, G. Su, Phys. Rev. Lett. 106, 155703 (2011)

    Article  ADS  Google Scholar 

  23. J.Y. Jo, B.G. Kim, Phys. Rev. B 86, 075151 (2012)

    Article  ADS  Google Scholar 

  24. D. Li, F.B. Tian, D.F. Duan, Z.L. Zhao, Y.X. Liu, B.H. Chu, X.J. Sha, L. Wang, B.B. Liu, T. Cui, RSC Adv. 4, 17364 (2014)

    Article  Google Scholar 

  25. H.X. Bu, M.W. Zhao, W.Z. Dong, S.W. Lua, X.P. Wang, J. Mater. Chem. C 2, 2751 (2014)

    Article  Google Scholar 

  26. D. Li, F.B. Tian, B.H. Chu, D.F. Duan, S.L. Wei, Y.Z. Lv, H.D. Zhang, L. Wang, N. Lu, B.B. Liua, T. Cui, J. Mater. Chem. A 3, 10448 (2015)

    Article  Google Scholar 

  27. P. Hohenberg, W. Kohn, Phys. Rev. 136, B864 (1964)

    Article  MathSciNet  ADS  Google Scholar 

  28. W. Kohn, L.J. Sham, Phys. Rev. 140, A1133 (1965)

    Article  MathSciNet  ADS  Google Scholar 

  29. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.I.J. Probert, K. Refson, M.C. Payne, Z. Kristallogr. 220, 567 (2005)

    Google Scholar 

  30. J.P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)

    Article  ADS  Google Scholar 

  31. B.G. Pfrommer, M. Côté, S.G. Louie, M.L. Cohen, J. Comput. Phys. 131, 233 (1997)

    Article  ADS  Google Scholar 

  32. H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976)

    Article  MathSciNet  ADS  Google Scholar 

  33. W. Voigt, Lehrburch der Kristallphysik (Teubner, Leipzig, 1928)

  34. A. Reuss, Z. Angew. Math. Mech. 9, 49 (1929)

    Article  Google Scholar 

  35. R. Hill, Proc. Phys. Soc. London 65, 349 (1952)

    Article  ADS  Google Scholar 

  36. M. Grimsditch, E.S. Zouboulis, A. Polian, J. Appl. Phys. 76, 832 (1994)

    Article  ADS  Google Scholar 

  37. J. Hanies, J.M. Leger, G. Bocquillon, Ann. Rev. Mater. Res. 31, 1 (2001)

    Article  ADS  Google Scholar 

  38. N. Korozlu, K. Colakoglu, E. Deligoz, S. Aydin, J. Alloys Compd. 546, 157 (2013)

    Article  Google Scholar 

  39. S.F. Pugh, Philos. Mag. 45, 823 (1954)

    Article  Google Scholar 

  40. J.J. Lewandowski, W.H. Wang, A.L. Greer, Philos. Mag. Lett. 85, 77 (2005)

    Article  ADS  Google Scholar 

  41. Y.J. Hao, X.R. Chen, H.L. Cui, Y.L. Bai, Physica B 382, 118 (2006)

    Article  ADS  Google Scholar 

  42. O.L. Anderson, J. Phys. Chem. Solids 24, 909 (1963)

    Article  ADS  Google Scholar 

  43. A. Marmier, Z.A.D. Lethbridge, R.I. Walton, C.W. Smith, S.C. Parker, K.E. Evans, Comput. Phys. Commun. 181, 2102 (2010)

    Article  ADS  Google Scholar 

  44. D.M. Teter, MRS Bull. 23, 22 (1998)

    Article  Google Scholar 

  45. N. Narita, S. Nagai, S. Suzuki, K. Nakao, Phys. Rev. B 62, 11146 (2000)

    Article  ADS  Google Scholar 

  46. M.K. Joshua, H.K. James, J.E. Jamieson, A.J. Charles, C.P. Ryan, M.H. Michael, Org. Lett. 2, 969 (2000)

    Article  Google Scholar 

  47. K. Brugger, J. Appl. Phys. 36, 768 (1965)

    Article  MathSciNet  ADS  Google Scholar 

  48. L. Sun, Y.M. Gao, B. Xiao, Y.F. Li, G.L. Wang, J. Alloys Compd. 579, 457 (2013)

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Faculty of Information Engineering & Automation, Kunming University of Science and Technology, Kunming, 650051, P.R. China

    Mengjiang Xing, Binhua Li, Zhengtao Yu & Qi Chen

Authors
  1. Mengjiang Xing
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Binhua Li
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Zhengtao Yu
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Qi Chen
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Mengjiang Xing.

Rights and permissions

Reprints and permissions

About this article

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Xing, M., Li, B., Yu, Z. et al. Structural, anisotropic and electronic properties of C96 under pressure. Eur. Phys. J. B 89, 9 (2016). https://doi.org/10.1140/epjb/e2015-60601-8

Download citation

  • Received:

  • Revised:

  • Published:

  • DOI: https://doi.org/10.1140/epjb/e2015-60601-8

Keywords

Search

Navigation