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

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Abstract

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.

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References

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

  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  Google Scholar 

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

    ADS  Google Scholar 

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

    Google Scholar 

  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)

    Google Scholar 

  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)

    Google Scholar 

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

    Google Scholar 

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

    Google Scholar 

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

    Google Scholar 

  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  Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    Google Scholar 

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

    Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    MathSciNet  ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

  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  Google Scholar 

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

    Google Scholar 

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

    Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    ADS  Google Scholar 

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

    Google Scholar 

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

    Google Scholar 

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

    ADS  Google Scholar 

  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)

    Google Scholar 

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

    Google Scholar 

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Authors and Affiliations

  1. College of Science, Heilongjiang Bayi Agricultural University, Daqing, 163319, P.R. China

    Ping Zhang, Baishu Chen, Wenxia Zhu & Chang Wang

  2. College of Engineering, Heilongjiang Bayi Agricultural University, Daqing, 163319, P.R. China

    Wei Zhang

  3. College of Science, Northeast Forestry University, Harbin, 150040, P.R. China

    Yuanzuo Li

  4. College of Physics, Harbin Institute of Technology, Harbin, 150001, P.R. China

    Weilong Liu

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  1. Ping Zhang
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  2. Baishu Chen
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  4. Chang Wang
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  5. Wei Zhang
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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). https://doi.org/10.1140/epjb/e2020-10082-9

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