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Original Articles

Ab Initio Studies on the Structural and Electronic Properties of Bismuth Ferrite Based on Ferroelectric Hexagonal Phase and Paraelectric Orthorhombic Phase

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Pages 134-142 | Received 23 Jul 2013, Accepted 12 Jan 2014, Published online: 23 May 2014

References

  • F. Kubel and H. Schmid, Structure of a ferroelectric and ferroelastic monodomain crystal of the perovskite BiFeO3. Acta Crystallogr. B. 46, 698 (1990).
  • P. Fischer, M. PoIomska, I. Sosnowska, and M. Szymanski, Temperature dependence of the crystal and magnetic structures of BiFeO3. J. Phys. C: Solid. St. Phys. 13, 1931–40 (1980).
  • G. Catalan, and J.F. Scott, Physics and Applications of Bismuth Ferrite. Adv. Mater 21, 2463–85 (2009).
  • R. Palai, R.S. Katiyar, H. Schmid, P. Tissot, S.J. Clark, J Robertson, S.A. T. Redfern, G. Catalan, and J.F. Scott, β phase and γ-β metal-insulator transition in multiferroic BiFeO3. Phys. Rev. B. 77, 014110 (2008).
  • D.C. Arnold, K.S. Knight, G. Catalan, S.A. T. Redfern, J.F. Scott, P. Lightfoot, and F.D. Morrison, The β-to-γ Transition in BiFeO3: A Powder Neutron Diffraction Study. Adv. Funct. Mater 20, 1–8 (2010).
  • R. Haumont, J. Kreisel, P. Bouvier, and F. Hippert, Phonon anomalies and the ferroelectric phase transition in multiferroic BiFeO3. Phys. Rev. B. 73, 132101 (2006).
  • S.M. Selbach, T. Tybell, M.-A. Einarsrud, and T. Grande, The Ferroic Phase Transitions of BiFeO3**. Adv. Mater. 20, 3692–6 (2008).
  • I.A. Kornev, S. Lisenkov, R. Haumont, B. Dkhil, and L. Bellaiche, Finite-Temperature Properties of Multiferroic BiFeO3. Phys. Rev. Lett. 99, 227602 (2007).
  • R. Haumont, I.A. Kornev, S. Lisenkov, L. Bellaiche, J. Kreisel, and B. Dkhil, Phase stability and structural temperature dependence in powdered multiferroic BiFeO3. Phys. Rev. B. 78, 134108 (2008).
  • D.C. Arnold, K.S. Knight, G. Catalan, S.A. T. Redfern, J.F. Scott, P. Lightfoot, and F.D. Morrison, The β-to-γ Transition in BiFeO3: A Powder Neutron Diffraction Study. Adv. Funct. Mater 20, 1–8 (2010).
  • K. Fujii, H. Kato, K. Omoto, M. Yashima, J. Chen, and X. Xing, Experimental visualization of the Bi‒O covalency in ferroelectric bismuth ferrite (BiFeO3) by synchrotron X-ray powder diffraction analysis. Phys. Chem. Chem. Phys. 15, 6779–82 (2013).
  • M.K. Yaakob, M.F. M. Taib, M.S. M. Deni, A. Chandra, L. Lu, and M.Z. A. Yahya, First principle study on structural, elastic and electronic properties of cubic BiFeO3. Ceram. Intern. 39, Supplement 1, S283–S286 (2013).
  • S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert, K. Refson, and M.C. Payne, First principles methods using CASTEP. Z. Kristallogr. 220, 567–70 (2005).
  • J.P. Perdew, A. Ruzsinszky, G.I. Csonka, O.A. Vydrov, G.E. Scuseria, L.A. Constantin, X. Zhou, and K. Burke, Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces. Phys. Rev. Lett. 100, 136406 (2008).
  • B.G. Pfrommer, M. Côté, S.G. Louie, and M.L. Cohen, Relaxation of Crystals with the Quasi-Newton Method. J. Comput. Phys. 131, 233–40 (1997).
  • A. Palewicza, I. Sosnowskaa, R. Przeniosłoa, and A.W. Hewat, BiFeO3 Crystal Structure at Low Temperatures. Acta Phys. Pol. A. 117, 296–301 (2010).
  • T. Higuchi, Y.-S. Liu, P. Yao, P.-A. Glans, and J. Guo, Electronic structure of multiferroic BiFeO3 by resonant soft-X-ray emission spectroscopy. Phys. Rev. B. 78, 085106 (2008).
  • R. Moubah, G. Schmerber, O. Rousseau, D. Colson, and M. Viret, Photoluminescence Investigation of Defects and Optical Band Gap in Multiferroic BiFeO3 Single Crystals. Appl. Phys. Expr. 5, 035802 (2012).
  • R.J. Gillespie and R.S. Nyholm, Inorganic stereochemistry. Quart. Rev. Chem. Soc. 11, 339–80 (1957).
  • L.E Orgel, The stereochemistry of B subgroup metals. Part II. The inert pair. J. Chem. Soc. 3815–9 (1959).
  • P. Ravindran, R. Vidya, A. Kjekshus, and H. Fjellvåg, Theoretical investigation of magnetoelectric behavior in BiFeO3. Phys. Rev. B. 74, 224412 (2006).
  • R. Seshadri and N.A. Hill, Visualizing the Role of Bi 6s “Lone Pairs” in the Off-Center Distortion in Ferromagnetic BiMnO3. Chem. Mater. 13, 2892–9 (2001).
  • G.W. Watson and S.C. Parker, Ab initio calculation of the origin of the distortion of α-PbO. Phys. Rev. B. 59, 8481–6 (1999).

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