In this study, the structural, electronic, magnetic, and mechanical properties of perovskite oxides PbM $_{1 / 2}$ Nb $_{1 / 2}$ O₃ (M = Fe, Co and Ni) are investigated. The systems are treated in ferromagnetic order. The calculations are carried out in the framework of density functional theory (DFT) within the plane-wave pseudopotential method. The exchange-correlation potential is approximated by generalized-gradient spin approach (GGA). The intra-atomic Coulomb repulsion is also taken into account in calculations (GGA + U). We have considered two generalized-gradient spin approximation functionals, which are Perdew–Burke–Ernzerhof (PBE) and PBE for solids (PBEsol) for structural parameter calculations when it included Hubbard potential. Although the spin-polarized electronic band structures of PbCo $_{1 / 2}$ Nb $_{1 / 2}$ O₃ and PbNi $_{1 / 2}$ Nb $_{1 / 2}$ O₃ systems exhibit metallic property in ferromagnetic phase, a bandgap is observed in spin-down states of PbFe $_{1 / 2}$ Nb $_{1 / 2}$ O₃ resulting in half-metallic behavior. The main reason for this behavior is attributed to the hybridization between $d$ -states of transition metal atoms and $p$ -states of oxygen atoms. The stability mechanically and the calculated mechanical properties by using elastic constants show that these compounds are mechanically stable in tetragonal phase and have anisotropic character mechanically.

Keywords:

PACS: 75.47.Lx, 71.15.Mb, 74.20.Pq, 62.20.−x, 67.80.dk

You currently do not have access to the full text article.
Recommend the journal to your library today!

References

1. N. Hur et al., Nature 429, 329 (2004). Web of Science, Google Scholar
2. M. Fiebig, J. Phys. D, Appl. Phys. 38, R123 (2005). Web of Science, ADS, Google Scholar
3. W. Eerenstein, N. D. Mathur and J. F. Scott, Nature 442, 759 (2006). Web of Science, ADS, Google Scholar
4. V. A. Bokov, I. E. Mylnikova and G. A. Smolenskii, Sov. Phys. JETP 15, 447 (1962). Google Scholar
5. Y. Yang et al., Phys. Rev. B 70, 132101 (2004). Web of Science, ADS, Google Scholar
6. G. A. Smolenskii et al., Sov. Phys. Tech. Phys. 3, 1981 (1958). Web of Science, Google Scholar
7. M. Yokosuka, Jpn. J. Appl. Phys. 32, 1142 (1993). Web of Science, ADS, Google Scholar
8. M. H. Lee and W. K. Choo, J. Appl. Phys. 52, 5767 (1981). Web of Science, ADS, Google Scholar
9. X. S. Gao et al., J. Mater. Sci. 35, 5421 (2000). Web of Science, ADS, Google Scholar
10. K. Aizu, Phys. Rev. B 2, 754 (1970). Web of Science, ADS, Google Scholar
11. I. H. Brunskill et al., J. Cryst. Growth 56, 541 (1982). Web of Science, ADS, Google Scholar
12. C. N. W. Darlington, J. Phys. Condens. Matter 3, 4173 (1991). Web of Science, ADS, Google Scholar
13. R. Kolesova and M. Kupriyanov, Phase Trans. 45, 271 (1993). Web of Science, Google Scholar
14. V. Bonny et al., Solid State Commun. 102, 347 (1997). Web of Science, ADS, Google Scholar
15. N. Lampis, P. Sciau and A. G. Lehmann, J. Phys. Condens. Matter 11, 3489 (1999). Web of Science, ADS, Google Scholar
16. Y. X. Wang et al., Phys. Lett. A 288, 45 (2001). Web of Science, ADS, Google Scholar
17. G. Kresse and J. Hafner, Phys. Rev. B 47, 558 (1994). Web of Science, ADS, Google Scholar
18. G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996). Web of Science, Google Scholar
19. J. P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). Web of Science, ADS, Google Scholar
20. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). Web of Science, ADS, Google Scholar
21. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). Web of Science, ADS, Google Scholar
22. J. P. Perdew et al., Phys. Rev. Lett. 100, 136406 (2008). Web of Science, ADS, Google Scholar
23. L. He et al., Phys. Rev. B 89, 064305 (2014). Web of Science, ADS, Google Scholar
24. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). Web of Science, ADS, Google Scholar
25. S. L. Dudarev et al., Phys. Rev. B 57, 1505 (1998). Web of Science, ADS, Google Scholar
26. P. Vinet et al., J. Phys., Condes. Matter 1, 1941 (1989). Web of Science, ADS, Google Scholar
27. N. Lampis, P. Sciau and A. G. Lehmann, J. Phys., Condens. Matter 11, 3489 (1999). Web of Science, ADS, Google Scholar
28. A. Erkisi, E. K. Yildirim and G. Gokoglu, Int. J. Mod. Phys. B 28, 29 (2014). Link, Web of Science, Google Scholar
29. S. F. Matar et al., Solid State Sci. 6, 15 (2004). Web of Science, ADS, Google Scholar
30. J. Feng et al., Solid State Sci. 11, 259 (2009). Web of Science, ADS, Google Scholar
31. E. Zhao and Z. Wu, J. Solid State Chem. 181, 2814 (2008). Web of Science, ADS, Google Scholar
32. L. P. Ding et al., J. Phys. Chem. C 119, 21639 (2015). Web of Science, Google Scholar
33. Y. Pan and Y. Lin, J. Phys. Chem. C 119, 23175 (2015). Web of Science, Google Scholar
34. X. Zhang et al., Comput. Condens. Matter 3, 53 (2015). Google Scholar
35. R. Yu et al., R. Soc. Chem. 5, 1620 (2015). Google Scholar
36. J. H. Wu and G. Yang, Comput. Mater. Sci. 82, 86 (2014). Web of Science, Google Scholar
37. E. Ateser et al., Comput. Mater. Sci. 50, 3208 (2011). Web of Science, Google Scholar
38. G. Surucu et al., Comput. Mater. Sci. 48, 859 (2010). Web of Science, Google Scholar
39. Y. L. Page and P. Saxe, Phys. Rev. B 63, 174103 (2001). Web of Science, ADS, Google Scholar
40. H. Zhai, X. Li and J. Du, Mater. Trans. 53, 1247 (2012). Web of Science, Google Scholar
41. F. Mouhat and F. X. Coudert, Phys. Rev. B 90, 224104, (2014). Web of Science, ADS, Google Scholar
42. W. Voigt, Lehrbuch der Kristallphysik, Teubner, Leipzig-Berlin (1928). Google Scholar
43. A. Reuss, J. Appl. Math. Mech. 9, 49 (1929). Google Scholar
44. R. Hill, Proc. Phys. Soc. A 65, 349 (1952). Web of Science, ADS, Google Scholar
45. P. Ravindran et al., J. Appl. Phys. 84, 4891 (1998). Web of Science, ADS, Google Scholar
46. I. R. Shein and A. L. Ivanovskii, J. Phys., Condens. Matter 20, 415218 (2008). Web of Science, Google Scholar
47. S. F. Pugh, Philos. Mag. Ser. 45, 823 (1954). Google Scholar
48. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Clarendon Press, Oxford, 1956). Google Scholar
49. H. Ozisik et al., Phys. Status Solidi RRL 4, 347 (2010). Web of Science, Google Scholar
50. V. V. Bannikov, I. R. Shein and A. L. Ivanovskii, Phys. Status Solidi 1, 89 (2007). Google Scholar
51. X. Q. Chen et al., Intermetallics 19, 1275 (2011). Web of Science, Google Scholar
52. H. Fu et al., Comput. Mater. Sci. 44, 774 (2008). Web of Science, Google Scholar
53. V. Tvergaard and J. W. Hutchinson, J. Am. Ceram. Soc. 71, 157 (1988). Web of Science, Google Scholar
54. N. Guechi et al., Solid State Sci. 29, 12 (2014). Web of Science, Google Scholar
55. E. Schreiber, O. L. Anderson and N. Soga, Elastic Constants and Their Measurement (McGraw-Hill, New York, 1973). Google Scholar
56. O. L. Anderson, J. Phys. Chem. Solids 24, 909 (1963). Web of Science, ADS, Google Scholar
57. S. I. Ranganathan and M. O. Starzewski, Phys. Rev. Lett. 101, 055504 (2008). Web of Science, ADS, Google Scholar
58. I. Johnston et al., Solid State Physics Simulations, the Consortium for Upper-Level Physics Software (John Wiley, New York, 1996). Google Scholar
59. A. Marmier et al., Comput. Phys. Commun. 181, 2102 (2010). Web of Science, ADS, Google Scholar
60. C. Kaderoglu, G. Surucu and A. Erkisi, J. Electron. Mater. 46, 5827 (2017). Web of Science, ADS, Google Scholar