Share This Article:

Structural and Electronic Properties of Bixo3 (X = Mn, Fe, Cr)

Abstract Full-Text HTML Download Download as PDF (Size:1164KB) PP. 642-650
DOI: 10.4236/jmp.2011.27075    6,927 Downloads   15,063 Views   Citations

ABSTRACT

The candidate multiferroic BiCrO3 and its chemical neighbors BiMnO3 and BiFeO3 are known to be ferromagnetic and ferroelectric respectively. With structural distortions driven by the strongly polarizable Bi ions, we present results of the first-principles density functional calculations using the (FP-LMTO) method with the spin-orbit coupling for those materials in the pseudo-cubic perovskite phase. The results showed that the valence bands in these compounds are formed by the 6p orbitals of bismuth and 3d orbital’s of the transition metals. Our results indicate that these materials have metallic behavior for spin-up polarization but being a clear tandance for semiconductor spin-down BiMnO3.

Conflicts of Interest

The authors declare no conflicts of interest.

Cite this paper

D. Bensaid, N. Benkhettou and A. Kourdassi, "Structural and Electronic Properties of Bixo3 (X = Mn, Fe, Cr)," Journal of Modern Physics, Vol. 2 No. 7, 2011, pp. 642-650. doi: 10.4236/jmp.2011.27075.

References

[1] G. A. Smolenskii and I. E. Chupis, “Ferroelectromagnets,” Sov. Phys. Usp., Vol. 25, pp. 475, 1982.
[2] J. Wang, J. B. Neaton, H. Zheng, V. Nagarajan, S. B. Ogale, B. Liu, D. Viehland, V. Vaithyanathan, D. G. Schlom, U. V. Waghmare, N. A. Spaldin, K. M. Rabe, M. Wuttig, and R. Ramesh, “Epitaxial BiFeO3 multiferroic thin film heterostructures,” Science, Vol. 299, pp. 1719, 2003.
[3] C. Michel, J.-M. Moreau, G. D. Achenbach, R. Gerson, W. J. James, “The atomic structure of BiFeO3,” Solid State Commun., Vol. 7, pp. 701-704 (1969).
[4] J. D. Bucci, B. K. Robertson, W. J. James, “The precision determination of the lattice parameters and the coefficients of thermal expansion of BiFeO3,”J. Appl. Cryst., Vol. 5, pp. 187- 191, 1972.
[5] J. R. Teague, R. Gerson, W. J. James, “Dielectric hysteresis in single crystal BiFeO3,” Solid State Commun., Vol. 8, pp. 1073-1074, 1970.
[6] Yu. E. Roginskaya, Yu. Ya. Tomashpol'skii, Yu. N. Venevtsev, V. M. Petrov, G. S. Zhdanov, “Nature of the dielectric and magnetic properties of BiFeO3,” Zhurnal Eksperimental'noi i Teoreticheskoi Fiziki, Vol. 50, pp. 69-75, 1966.
[7] S. V. Kiselev, R. P. Ozerov, G. S. Zhdanov, “Detection of magnetic order in ferroelectric BiFeO3 by neutron diffraction,” Sov. Phys. Dokl., Vol. 7, pp. 742-744, 1963.
[8] Eerenstein W, Morrison F D, Dho J, Scott J F, Blamire M, and Mathur N D, Comment on "Epitaxial BiFeO3 multiferroic thin film heterostructures" Science 307, 1203a, 2005
[9] Bea H, Bibes M, Petit S, et al. “Structural distortion and magnetism of BiFeO3 epitaxial thin films: A Raman spectroscopy and neutron diffraction study” Phil. Mag. Lett. 87, pp 165-174, 2007.
[10] Eerenstein W, Mathur N D, and Scott J F, “Multiferroic and magnetoelectric materials”; Nature 442: 759-765, 2006.
[11] Bea H, Bibes M, Fusil S, et al. “Investigation on the origin of the magnetic moment of BiFeO3 thin films by advanced X-ray characterizations” Phys. Rev. B 74, 020101, 2006
[12] Lou X-J, Yang C-X, Tang T, Lin Y Y, Zhang M, and Scott J F “Phase decomposition of bismuth ferrite into magnetite under dc voltage stressing” Appl. Phys. Lett. 90, 262908, 2007.
[13] F. Sugawara, S. Iiida, Y. Syono, and S. Akimoto, “Magnetic Properties and Crystal Distortions of BiMnO3 and BiCrO3,” J. Phys. Soc. Jpn., Vol. 25, pp. 1553-1558, 1968.
[14] Sugawara F, Iida S, Syono Y, Akimoto S (1965) J Phys Soc Jpn 20:1529
[15] Faqir H, Chiba H, Kikuchi M, Syono Y, Mansori M, Satre P, Sebaoun A (1999) J Solid State Chem 142:113
[16] Kimura T, Kawamoto S, Yamada I, Azuma M, Takano M, Tokura Y (2003) Phys Rev B 67:180401(R)
[17] Chi ZH, Xiao CJ, Feng SM, Li FY, Jin CQ, Wang XH, Chen RZ, Li LT (2005) J Appl Phys 98:103519
[18] Montanari E, Righi L, Calestani G, Migliori A, Gilioli E, Bolzoni F (2005) Chem Mater 17:1765
[19] Belik AA, Iikubo S, Yokosawa T, Kodama K, Igawa N, Shamoto S, Azuma M, Takano M, Kimoto K, Matsui Y, Takayama- Muromachi E (2007) J Am Chem Soc 129:971
[20] Hill NA, Rabe KM (1999) Phys Rev B 59:8759
[21] Seshadri R, Hill NA (2001) Chem Mater 13:2892
[22] S. Y. Savrasov, Phys. Rev. B 54, 16470 (1996).
[23] Hohenberg, H.; Kohn, W. Phys. ReV.( 1964), 136, 864; Kohn, W.; Sham, L. J. Phys. ReV.( 1965), 140, 1133.
[24] S. H. Vosko, L. Wilk and M.Nusair, Can. J. Phys. 58. 1200(1980)
[25] J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865, (1996).
[26] S. Y. Savrasov. FULL-POTENTIAL PROGRAM PACKAGE"LMTART 6.20"USER's MANUAL October 12, (2000)
[27] D. C. Wallace, Thermodynamics of Crystals, (Wiley, New York, 1972).
[28] M. Dacorogna, J. Ashkenazi and M. Peter, Phys. Rev. B 26, 1527 (1982).
[29] N. E. Christensen, Solid State Commun. 49, 701 (1984).
[30] Blochl P, Jepsen O, Andersen OK. Phys Rev B (1994); 49:16223.
[31] Sugawara F, Ihda S, Syono Y and Akimoto S (1968) J. Phys. Soc. Japan 25 1553
[32] T. Atou, H. Chiba, K. Ohoyama, Y. Yamaguchi, and Y. Syono, J. Solid State Chem 145, 639 (1999).
[33] R. Nechache, C. Harnagea, L. Gunawan, L.-P. Growth, Structure and Properties of BiFeO3-BiCrO3 Films obtained by Dual Cross Beam PLD
[34] H. Béa, M. Bibes, S. Cherifi, F. Nolting, B. Warot-Fonrose, S. Fusil, G. Herranz, C. Deranlot, E. Jacquet, K. Bouzehouane and A. Barthélémy, Appl. Phys. Lett. 89, 242114 (2006).
[35] P. Ravindran, R. Vidya, A. Kjekshus, H. Fjellv?g, and O. Eriksson, Phys. Rev. B 74,224412 (2006).
[36] Yuanhui Xu1,2, Xianfeng Hao1, Jian Meng3, Defeng Zhou2,4 and Faming Gao1,4 J. Phys.: Condens. Matter 21 (2009) 236006 (5pp)
[37] Matar S F 2003 Prog. Solid State Chem. 31 239
[38] Goodenough, J. B. Phys. ReV. 1955, 100, 564
[39] Nicola A. Hill , Pio Battig and Claude Daul J. Phys. Chem. B 2002, 106, 3383-3388
[40] H. Chiba, T. Atou, and Y. Syono, J. Solid State Chem. 132, 139 (1997).
[41] J. van den Brink and D. I. Khomskii, J. Phys.: Condensed Matter 20, 434217 (2008).
[42] I. V. Solovyev and Z. V. Pchelkina, New J. Phys. 10, 073021 (2008).
[43] I. V. Solovyev and Z. V. Pchelkina, Pis’ma v ZhETF. 89, 701 (2009).
[44] J. B. Neaton, C. Ederer, U. V. Waghmare, N. A. Spaldin, and K. M. Rabe, Phys. Rev. B 71,014113 (2005).
[45] J. Wang, J. B. Neaton, H. Zheng, V. Nagarajan, S. B. Ogale, B. Liu, D. Viehland, V. Vaithyanathan, D. G. Schlom, U. V. Waghmare, et al., Science 299, 1719 (2003).
[46] [Seshadri R and Hill N A 2001 Chem. Mater. 13 2892-9
[47] Z.W. Chen, M.Y. Lv, L.X. Li, Q. Wang, X.Y. Zhang, R.P. Liu, Thin Solid Films 515 (2006) 2433.
[48] A. A. Belik, S. Iikubo, K. Kodama, N. Igawa, S. Shamoto, and E. Takayama-Muromachi, Chem. Mater. 20, 3765 (2008).
[49] J.A. McLeod, Z.V. Pchelkina, L.D. Finkelstein, E.Z. Kurmaev, R.G. Wilks, A. Moewes, I.V. Solovyev, A.A. Belik, and E. Takayama-Muromachi, Phys. Rev. B 81, 144103-1-10 (2010).

  
comments powered by Disqus

Copyright © 2019 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.