First-principles prediction of structural, mechanical and thermal properties of perovskite BaZrS3


The structural, mechanical and thermal properties of perovskite BaZrS3 have been investigated in terms of first-principles plane-wave pseudopotential method. Four structures such as GdFeO3-type, BaNiO3-type, NH4CdCl3-type and CaTiO3-type structures are considered. The results show that the calculated lattice structural results of perovskite BaZrS3 with the GdFeO3-type phase are in good agreement with the available experimental data. It is predicted that those structures are thermodynamically stable. The structural stability order of the four phases is GdFeO3-type > NH4CdCl3-type > CaTiO3-type > BaNiO3-type from the calculated formation energies. The elastic constants of the four structures prove that GdFeO3-type, NH4CdCl3-type and CaTiO3-type structures are mechanically stable while the BaNiO3-type structure is mechanically unstable. The mechanical properties of perovskite BaZrS3 such as the bulk modulus, shear modulus, Young’s modulus and elastic anisotropy were calculated from the obtained elastic constants. The analysis of B/G ratio confirms that perovskite BaZrS3 is ductile materials. In particular, we firstly report the theoretical prediction of the thermal properties including Debye temperature and melting temperature of perovskite BaZrS3.

Graphical abstract

This is a preview of subscription content, log in to check access.


  1. 1.

    T. Zhang, M. Yang, Y. Zhao, K. Zhu, Nano Lett. 15, 3959 (2015)

    ADS  Article  Google Scholar 

  2. 2.

    C. Bi, Q. Wang, Y. Shao, Y. Yuan, Z. Xiao, J. Huang, Nat. Commun. 6, 7747 (2015)

    ADS  Article  Google Scholar 

  3. 3.

    W. Nie, H. Tsai, R. Asadpour, J.C. Blancon, A.J. Neukirch, G. Gupta, J.J. Crochet, M. Chhowalla, S. Tretiak, M.A. Alam, H.L. Wang, A.D. Mohite, Science 347, 522 (2015)

    ADS  Article  Google Scholar 

  4. 4.

    Y.Y. Sun, M.L. Agiorgousis, P. Zhang, S. Zhang, Nano Lett. 15, 581 (2015)

    ADS  Article  Google Scholar 

  5. 5.

    W. Meng, B. Saparov, F. Hong, J. Wang, D.B. Mitzi, Y. Yan, Chem. Mater. 28, 821 (2016)

    Article  Google Scholar 

  6. 6.

    S. Perera, H. Hui, C. Zhao, H. Xue, F. Sun, C. Deng, N. Gross, C. Milleville, X. Xu, D.F. Watson, B.A. Weinstein, Y.Y. Sun, S. Zhang, H. Zeng, Nano Energy 22, 129 (2016)

    Article  Google Scholar 

  7. 7.

    S. Niu, H. Huyan, Y. Liu, M. Yeung, K. Ye, L. Blankemeier, T. Orvis, D. Sarkar, D.J. Singh, R. Kapadia, J. Ravichandran, Adv. Mater. 29, 1604733 (2017)

    Article  Google Scholar 

  8. 8.

    Y. Wang, N. Sato, K. Yamada, T. Fujino, J. Alloys Compd. 311, 214 (2000)

    Article  Google Scholar 

  9. 9.

    Y. Wang, N. Sato, T. Fujino, J. Alloys Compd. 327, 104 (2001)

    Article  Google Scholar 

  10. 10.

    W. Meng, B. Saparov, F. Hong, J. Wang, D.B. Mitzi, Y. Yan, Chem. Mater. 28, 821 (2016)

    Article  Google Scholar 

  11. 11.

    S. Niu, G. Joe, H. Zhao, Y. Zhou, T. Orvis, H. Huyan, J. Salman, K. Mahalingam, B. Urwin, J. Wu, Y. Liu, T.E. Tiwald, S.B. Cronin, B.M. Howe, M. Mecklenburg, R. Haiges, D.J. Singh, H. Wang, M.A. Kats, J. Ravichandran, Nat. Photon. 12, 392 (2018)

    ADS  Article  Google Scholar 

  12. 12.

    Y. Li, D.J. Singh, Eur. Phys. J. B 91, 188 (2018)

    ADS  Article  Google Scholar 

  13. 13.

    W. Shockley, H.J. Queisser, J. Appl. Phys. 32, 510 (1961)

    ADS  Article  Google Scholar 

  14. 14.

    S. Niu, J.M. Guerrero, Y. Zhou, K. Ye, B. Zhao, B. Melot, J. Ravichandran, J. Mater. Res. 33, 4135 (2018)

    ADS  Article  Google Scholar 

  15. 15.

    S.A. Bretschneider, J. Weickert, J.A. Dorman, L. Schmidt-Mende, APL Mater. 2, 040701 (2014)

    ADS  Article  Google Scholar 

  16. 16.

    J. Feng, APL Mater. 2, 081801 (2014)

    ADS  Article  Google Scholar 

  17. 17.

    R. Lelieveld, D.J. Ijdo, Acta Crystallogr. B36, 2223 (1980)

    Article  Google Scholar 

  18. 18.

    A. Clearfield, Acta Crystallogr. 16, 135 (1963)

    Article  Google Scholar 

  19. 19.

    C.S. Lee, K.M. Kleinke, H. Kleinke, Solid State Sci. 7, 1049 (2005)

    ADS  Article  Google Scholar 

  20. 20.

    R. Khenata, M. Sahnoun, H. Baltache, M. Rerat, A.H. Rashek, N. Illes, B. Bouhafs, Solid State Commun. 136, 120 (2005)

    ADS  Article  Google Scholar 

  21. 21.

    S. Hiadsi, H. Bouafifia, B. Sahli, B. Abidri, A. Bouaza, A. Akriche, Solid State Sci. 58, 1 (2016)

    ADS  Article  Google Scholar 

  22. 22.

    B. Sahli, H. Bouafifi, B. Abidri, A. Bouaza, A. Akriche, S. Hiadsi, A. Abdellaoui, Int. J. Mod. Phys. B 30, 1650230 (2016)

    ADS  Article  Google Scholar 

  23. 23.

    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)

    ADS  Google Scholar 

  24. 24.

    D. Vanderbilt, Phys. Rev. B 41, 7892 (1990)

    ADS  Article  Google Scholar 

  25. 25.

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

    ADS  Article  Google Scholar 

  26. 26.

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

    ADS  MathSciNet  Article  Google Scholar 

  27. 27.

    Z. Wu, E. Zhao, H. Xiang, X. Hao, X. Liu, J. Meng, Phys. Rev. B 76, 054115 (2007)

    ADS  Article  Google Scholar 

  28. 28.

    S.K.R. Patil, S.V. Khare, B.R. Tuttle, J.K. Bording, S. Kodambaka, Phys. Rev. B 73, 104118 (2006)

    ADS  Article  Google Scholar 

  29. 29.

    R. Hill, Proc. Phys. Soc. Sect. A 65, 349 (1952)

    ADS  Article  Google Scholar 

  30. 30.

    N. Gross, Y. Sun, S. Perera, H. Hui, X. Wei, S. Zhang, H. Zeng, B.A. Weinstein, Phys. Rev. Appl. 8, 044014 (2017)

    ADS  Article  Google Scholar 

  31. 31.

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

    Article  Google Scholar 

  32. 32.

    V. Tvergaard, J.W. Hutchinson, J. Am. Chem. Soc. 71, 157 (1988)

    Google Scholar 

  33. 33.

    S.I. Ranganathan, M. Ostoja-Starzewski, Phys. Rev. Lett. 101, 055504 (2008)

    ADS  Article  Google Scholar 

  34. 34.

    M. Romero, R. Escamilla, V. Marquina1, R. Gomez, Eur. Phys. J. D 69, 177 (2015)

    ADS  Article  Google Scholar 

  35. 35.

    X. Zhang, J. Qin, J. Ning, X. Sun, X. Li, M. Ma, R. Liu, J. Appl. Phys. 114, 183517 (2013)

    ADS  Article  Google Scholar 

  36. 36.

    D. Music, A. Houben, R. Dronskowski, J.M. Schneider, Phys. Rev. B 75, 174102 (2007)

    ADS  Article  Google Scholar 

  37. 37.

    S. Chen, Y. Sun, Y.H. Duan, B. Huang, M.J. Peng, J. Alloy. Compd. 630, 202 (2015)

    Article  Google Scholar 

  38. 38.

    W.C. Hu, Y. Liu, D.J. Li, X.Q. Zeng, C.S. Xu, Comput. Mater. Sci. 83, 27 (2014)

    Article  Google Scholar 

  39. 39.

    R. Li, Y. Duan, Philos. Mag. 96, 3654 (2016)

    ADS  Article  Google Scholar 

  40. 40.

    W.F. Lu, C.J. Li, B. Sarac, D. Sopu, J.H. Yi, J. Tan, M. Stoica, J. Eckert, J. Alloy. Compd. 705, 445 (2017)

    Article  Google Scholar 

  41. 41.

    M.E. Fine, M.D. Brown, H.L. Marcus, Scr. Metall. 18, 951 (1984)

    Article  Google Scholar 

Download references

Author information



Corresponding author

Correspondence to Wei Zhang.

Additional information

Publisher's Note

The EPJ Publishers remain neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Reprints and Permissions

About this article

Verify currency and authenticity via CrossMark

Cite this article

Zhang, P., Chen, B., Zhu, W. et al. First-principles prediction of structural, mechanical and thermal properties of perovskite BaZrS3. Eur. Phys. J. B 93, 97 (2020).

Download citation


  • Solid State and Materials