Skip to main content
SpringerLink
Log in

Investigation on bismuth-based oxide perovskites MBiO3 (M = Rb, Cs, Tl) for structural, electronic, mechanical and thermal properties

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

Abstract

Herein, we report our density functional theory calculations for structure, electronic, thermodynamic and mechanical properties of MBiO3 (M = Rb, Cs, Tl), compounds of perovskites oxide family. Exchange-correlation potential was treated with generalized gradient and local density approximations. From available ionic data, the tolerance factors and lattice constants were calculated. The values of tolerance factors provided the stability guarantee of MBiO3 compounds in cubic phase while the obtained lattice constants are in accordance to the available data. The cubic phase stability was further confirmed from elastic constants. The electronic structure results disclosed these materials as metallic. Mechanically, all the three perovskites were found as brittle from Cauchy’s pressure, Pugh ratio and Poisson’s ratio. The thermodynamic calculations have been performed using quasi-harmonic Debye model. Thermal properties like Debye temperature, specific heat capacity and thermal expansion have been presented with the variation of temperature and pressure.

Graphical abstract

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. Kojima, K. Teshima, Y. Shirai, T. Miyasaka, J. Am. Chem. Soc. 131, 6050 (2009)

    Google Scholar 

  2. M.M. Lee, J. Teuscher, T. Miyasaka, T.N. Murakami, H. J. Snaith, Science 338, 643 (2012)

    ADS  Google Scholar 

  3. H.-S. Kim, C.-R. Lee, J.-H. Im, K.-B. Lee, T. Moehl, A. Marchioro, S.-J. Moon, R. Humphry-Baker, J.-H. Yum, J.E. Moser, Sci. Rep. 2, 591 (2012)

    Google Scholar 

  4. J. Burschka, N. Pellet, S.-J. Moon, R. Humphry-Baker, P. Gao, M.K. Nazeeruddin, M. Grätzel, Nature 499, 316 (2013)

    ADS  Google Scholar 

  5. Jr. M. DiDomenico, S.H. Wemple, Phys. Rev. 166, 565 (1968)

    ADS  Google Scholar 

  6. S. Saha, T.P. Sinha, A. Mookerjee, Phys. Rev. B 62, 8828 (2000)

    ADS  Google Scholar 

  7. F. Jona, G. Shirane,Ferroelectric Crystals (Macmillan, New York, 1962)

  8. B.D. Begg, E.R. Vance, J. Nowotny, J. Am. Ceram. Soc. 77, 3186 (1994)

    Google Scholar 

  9. S. Schlag , H-F. Eicke, Solid State Commun. 91, 883 (1994)

    ADS  Google Scholar 

  10. B.D. Begg, K.S. Finnie, E.R. Vance, J. Am. Ceram. Soc. 79, 2666 (1996)

    Google Scholar 

  11. H. Fang, Y. Wang, S. Shang, Z-K. Liu, Phys. Rev. B. 91, 024104 (2015)

    ADS  Google Scholar 

  12. E.A. Antoine, C. Wolverton, Sci. Data 4, 170153 (2017)

    Google Scholar 

  13. A.A. Mubarak, S. Al-Omari, J. Magn. Magn. Mater. 382, 211 (2015)

    ADS  Google Scholar 

  14. P. Ravindran, R. Vidya, A. Kjekshus, H. Fjellvåg, Phys. Rev. B. 74, 224412 (2006)

    ADS  Google Scholar 

  15. A. Petraru, J. Schubert, M. Schmid, C. Buchal, Appl. Phys. Lett. 81, 1375 (2002)

    ADS  Google Scholar 

  16. H. Zhang, J. Wook, K. Wang, G.K. Webber, Ceram. Intern. 40, 4759 (2014)

    Google Scholar 

  17. F.A. Yildirim, C. Ucurum, R.R. Schliewe, W. Bauhofer, R.M. Meixner, H. Goebel, W. Krautschneider, Appl. Phys. Lett. 90, 083501 (2007)

    ADS  Google Scholar 

  18. M. Tariq, M.A. Ali, A. Laref, G. Murtaza, Solid State Commun. 314–315, 113929 (2020)

    Google Scholar 

  19. W. Eerenstein, N.D. Mathur, J.F. Scott, Nature 447, 759 (2006)

    ADS  Google Scholar 

  20. M.E. Lines, A.M. Glass,Principles and Applications of Ferroelectrics and Related Materials (Clarendon Press, Oxford, 1977)

  21. C. Moure, O. Pena, Prog. Solid State Chem. 43, 123 (2015)

    Google Scholar 

  22. G. Murtaza, I. Ahmad, B. Amin, A. Afaq, M. Maqbool, J. Maqssod et al., Opt. Mater. 33, 553 (2011)

    ADS  Google Scholar 

  23. O. Muller, R. Roy,The major ternary structural families (Springer, Berlin, 1974)

  24. J.G. Bednorz, K.A. Müller, Rev. Mod. Phys. 60, 585 (1988)

    ADS  Google Scholar 

  25. S.-W. Cheong, M. Mostovoy, Nat. Mater. 6, 13 (2007)

    ADS  Google Scholar 

  26. S. Jin, T.H. Tiefel, M. McCormack, R.A. Fastnacht, R. Ramesh, L.H. Chen, Science 264, 413 (1994)

    ADS  Google Scholar 

  27. J.C. Boivin, G. Mairesse, Chem. Mater. 10, 2870 (1998)

    Google Scholar 

  28. G. Trimarchi, X. Zhang, A.J. Freeman, A. Zunger, Phys. Rev. B 90, 161111 (2014)

    ADS  Google Scholar 

  29. H. Jin, S.H. Rhim, J. Im, A.J. Freeman, Sci. Rep. 3, 1651 (2013)

    ADS  Google Scholar 

  30. A. Abbad, W. Benstaali, H.A. Bentounes, S. Bentata, Y. Benmalem, Solid State Commun. 228, 36 (2016)

    ADS  Google Scholar 

  31. S.A. Dar, V. Srivastava, U.K. Sakalle, J. Magn. Magn. Mater. 484, 298 (2019)

    ADS  Google Scholar 

  32. S.A. Dar, R. Sharma, V. Srivastava, U.K. Sakalle, RSC Adv. 9, 9522 (2019)

    Google Scholar 

  33. S.A. Dar, V. Srivastava, U.K. Sakalle, Comput. Condens. Matter 18, e00351 (2019)

    Google Scholar 

  34. L. Ju, S.A. Dar, J. Electron. Mater. 48, 4886 (2019)

    ADS  Google Scholar 

  35. S.A. Dar, R. Sharma, A.Kr. Mishra, J. Mol. Graph. Model. 90, 120 (2019)

    Google Scholar 

  36. S. Zhao, Z. Wei, S.A. Dar, Z. Naturforsch. 74, 827 (2019)

    ADS  Google Scholar 

  37. P.V. Balachandran, A.A. Emery, J.E. Gubernatis, T. Lookman, C. Wolverton, A. Zunger, Phys. Rev. Mater. 2, 043802 (2018)

    Google Scholar 

  38. K. Schwarz, P. Blaha, G.K.H. Madsen, Comput. Phys. Commun. 147, 71 (2002)

    ADS  Google Scholar 

  39. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kuasnicke, J. Luitz,Introduction to WIEN2K, An Augmented plane wane plus local orbitals program for calculating crystal properties (Vienna university of technology, Vienna, Austria, 2001)

  40. S.A. Dar, V. Srivastava, U.K. Sakalle, J. Elec. Mater. 46, 6870 (2017)

    ADS  Google Scholar 

  41. A. Otero-de-la-Roza, V. Luaña, Phys. Rev. B 84, 184103 (2011)

    ADS  Google Scholar 

  42. M.A. Blanco, A.M. Pendas, E.J. Francisco, J. Mol. Struct. Theor. Chem. 268, 245 (1996)

    Google Scholar 

  43. Z. Wu, R.E. Cohen, Phys. Rev. B 73, 235116 (2006)

    ADS  Google Scholar 

  44. L. Hedin, B.I. Lundqvist, J. Phys. C 4, 2064 (1971)

    ADS  Google Scholar 

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

    ADS  Google Scholar 

  46. P.E. Blochl, O. Jepsen, O.K. Andersen, Phys. Rev. B 49, 16223 (1994)

    ADS  Google Scholar 

  47. T. Charpin,A Package for Calculating elastic tensors of cubic phases using WIEN (Laboratory of Geometrix, Paris, France, 2001)

  48. F. Birch, Phys. Rev. 71, 809 (1947)

    ADS  Google Scholar 

  49. R. Ubic, J. Am. Ceram. Soc. 90, 3326 (2007)

    Google Scholar 

  50. S.A. Dar, V. Srivastava, U.K. Sakalle, V. Parey, J. Elec. Mater. 47, 3809 (2018)

    ADS  Google Scholar 

  51. R.D. Shannon, Acta Crystallogr. Sect. A 32, 751 (1976)

    ADS  Google Scholar 

  52. J.B. Goodenogh, Rep. Prog. Phys. 67, 1915 (2004)

    ADS  Google Scholar 

  53. L.E. Russel, D.L. Harrison, N.H. Brett, J. Nucl. Mater. 2, 310 (1960)

    ADS  Google Scholar 

  54. N. Xu, H. Zhao, X. Zhou, W. Wei, X. Lu, W. Ding, F. Li, Int. J. Hydrogen Energy 35, 7295 (2010)

    Google Scholar 

  55. M. Born, Proc. Cam. Philos. Soc. 36, 160e172 (1940)

    Google Scholar 

  56. M. Born, K. Huang,Dynamical Theory of crystal Lattices (Oxford University Press, London, 1956)

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

    ADS  Google Scholar 

  58. A. Reuss, Z. Angew, Mater. Phys. 9, 49 (1929)

    Google Scholar 

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

    Google Scholar 

  60. S.A. Dar, V. Srivastava, U.K. Sakalle, V. Parey, Eur. Phys. J. Plus 131, 64 (2018)

    Google Scholar 

  61. I.N. Frantsevich, F.F. Voronov, S.A. Bokuta,Elastic constants and Elastic Moduli of metals and Insulators Handbook, edited by I.N. Frantsevich (Naukova Dumka, Kiev, 1982) p. 60

  62. D.G. Pettifor, Mater. Sci. Technol. 8, 345 (1992)

    Google Scholar 

  63. J. Haines, J.M. Leger, G. Bocquillon, Annu. Rev. Mater. Sci. 31, 1 (2001)

    ADS  Google Scholar 

  64. T. Vergaard, J.W. Hirtchinson, J. Am. Ceram. Soc. 71, 157 (1988)

    Google Scholar 

  65. Z. Wan, Y. Yu, H.F. Zhang, T. Gao, X.J. Chen, C.J. Xiao, Eur. Phys. J. B 85, 181 (2012)

    ADS  Google Scholar 

  66. A.T. Petit, P.L. Dulong, Ann. Chim. Phys. 10, 395 (1819)

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Department of Physics, Govt. Motilal Vigyan Mahavidyalya College, Bhopal, 462008, Madhya Pradesh, India

    Sajad Ahmad Dar

  2. Department of Physics, Govt. Degree College Nowshera, Jammu and Kashmir, 185151, Nowshera, India

    Sajad Ahmad Dar

  3. Department of Physics, Government Post Graduate Jahanzeb College Saidu Sharif, Swat 19130, Khyber Pakhtunkhwa, Pakistan

    Malak Azmat Ali

  4. Department of Physics, Lovely Professional University, Phagwara, 144411, India

    Vipul Srivastava

Authors
  1. Sajad Ahmad Dar
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Malak Azmat Ali
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Vipul Srivastava
    View author publications

    You can also search for this author in PubMed Google Scholar

Corresponding author

Correspondence to Malak Azmat Ali.

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

Check for updates. Verify currency and authenticity via CrossMark

Cite this article

Dar, S.A., Ali, M.A. & Srivastava, V. Investigation on bismuth-based oxide perovskites MBiO3 (M = Rb, Cs, Tl) for structural, electronic, mechanical and thermal properties. Eur. Phys. J. B 93, 102 (2020). https://doi.org/10.1140/epjb/e2020-10073-x

Download citation

  • Received:

  • Revised:

  • Published:

  • DOI: https://doi.org/10.1140/epjb/e2020-10073-x

Keywords

Search

Navigation