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Original Articles

Influences of Epitaxial Strain and Volume on BaTiO3: Ab Initio Total Energy Calculation

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Pages 91-99 | Received 23 Jul 2013, Accepted 12 Jan 2014, Published online: 23 May 2014

References

  • Y. Guo, K. Suzuki, K. Nishizawa, T. Miki, and K. Kato, Dielectric and piezoelectric properties of highly (1 0 0)-oriented BaTiO3 thin film grown on a Pt/TiOx/SiO2/Si substrate using LaNiO3 as a buffer layer. J. Cryst. Growth 284, 190–6 (2005).
  • S. Kim and S. Hishita, Growing BaTiO3 thin films on Si(100) with MgO-buffer layers by sputtering. Thin Solid Films 281–282, 449–52 (1996).
  • Y. Yano, K. Iijima, Y. Daitoh, T. Terashima, Y. Bando, Y. Watanabe, H. Kasatani, and H. Terauchi, Epitaxial growth and dielectric properties of BaTiO3 films on Pt electrodes by reactive evaporation. J. Appl. Phys. 76, 7833 (1994).
  • A. Simon, and J. Ravez, New lead-free non-stoichiometric perovskite relaxor ceramics derived from BaTiO3. Solid State Sci. 5, 1459–64 (2003).
  • H. Takeda, Y. Hoshi, T. Kinoshita, T. Shishido, T. Nishida, and T. Shiosaki, Fabrication of lead-free and high Tc BaTiO3-based thermistor ceramics using deoxidizing effect of oxygen-containing α-zirconium. Ceram. Intern. 34, 2073–7 (2008).
  • X.D. Huang, J.K. O. Sin, and P.T. Lai, BaTiO3 as charge-trapping layer for nonvolatile memory applications. Solid-State Elecron 79, 285–9 (2013).
  • D.-H Yoon, Tetragonality of barium titanate powder for a ceramic capacitor application. J. Ceram. Process Res. 7, 343–54 (2006).
  • M Trainer, Ferroelectrics and the Curie–Weiss law. Eur. J. Phys. 21, 459–64 (2000).
  • S. Takeoka and Y. Mizuno, Effect of Internal Electrode Materials in Multilayer Ceramic Capacitors on Electrical Properties. Jap. J. Appl. Phys. 50, 09NC6 (2011).
  • S.-y Qiu, W. Li, Y. Liu, G.-h Liu, Y.-Q Wu, and N. Chen, Phase evolution and room temperature ferroelectric and magnetic properties of Fe-doped BaTiO3 ceramics. T. Nonferr. Metal. Soc. 20, 1911–5 (2010).
  • S. Ray, Y.V. Kolen’ko, K.A. Kovnir, O.I. Lebedev, S. Turner, T. Chakraborty, R. Erni, T. Watanabe, G.V. Tendeloo, and M. Yoshimura, and M. Itoh, Defect controlled room temperature ferromagnetism in Co-doped barium titanate nanocrystals. Nanotechnol. 23, 025702 (2012).
  • S.A. Harrington, J. Zhai, S. Denev, V. Gopalan, H. Wang, Z. Bi, S.A. T Redfern, S.-H. Baek, C.W. Bark, C.-B. Eom, Q. Jia, M.E. Vickers, and J.L. MacManus-Driscoll, Thick lead-free ferroelectric films with high Curie temperatures through nanocomposite induced strain. Nat. Nanotechnol 6 (2011).
  • T. Shimizu, D. Suwama, H. Taniguchi, T. Taniyama, and M. Itoh, Comparative study of phase transitions in BaTiO3 thin films grown on (001)- and (110)-oriented SrTiO3 substrate. J. Phys. Condens Matter 25, 132001 (2013).
  • H.-J. Liu, H.-J. Chen, W.-I. Liang, C.-W. Liang, H.-Y. Lee, S.-J. Lin, and Y.-H. Chu, Structural study in highly compressed BiFeO3 epitaxial thin films on YAlO3. J. Appl. Phys. 112, 052002 (2012).
  • N. Izyumskaya, Y. Alivov, and H. Morkoç, Oxides, Oxides, and More Oxides: High-κ Oxides, Ferroelectrics, Ferromagnetics, and Multiferroics. Critical Reviews in Solid State and Mater Sci. 34, 89–179 (2009).
  • L. You, Z. Chen, X. Zou, H. Ding, W. Chen, L. Chen, G. Yuan, and J. Wang, Characterization and Manipulation of Mixed Phase Nanodomains in Highly Strained BiFeO3 Thin Films. ACS Nano. 6, 5388–94 (2012).
  • A.G. Zembilgotov, N.A. Pertsev, H. Kohlstedt, and R. Waser, Ultrathin epitaxial ferroelectric films grown on compressive substrates: Competition between the surface and strain effects. J. Appl. Phys. 91, 2247–54 (2002).
  • D.D. Fong, G.B. Stephenson, S.K. Streiffer, J.A. Eastman, O. Auciello, P.H Fuoss, and C. Thompson, Ferroelectricity in Ultrathin Perovskite Films. Science 304, 1650 (2004).
  • D,G. Schlom, L.-Q Chen, C.-B. Eom, K.M. Rabe, S.K. Streiffer, and J.-M Triscone, Strain Tuning of Ferroelectric Thin Films. Annu. Rev. Mater. Res. 37, 589–626 (2007).
  • 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 299, 1719 (2003).
  • A.T. J. Van Helvoort, Ø. Dahl, B.G. Soleim, R. Holmestad, and T. Tybella, Imaging of out-of-plane interfacial strain in epitaxial PbTiO3/SrTiO3 thin films. Appl. Phys. Lett. 86, 092907 (2005).
  • 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).
  • M.F. M Taib, M.K. Yaakob, O.H. Hassan, M.Z. A. Yahya, Structural,Electronic and lattice dynamic of PbTiO3, SnTiO3 and SnZrO3: A comparative First principles Study. Integrated Ferroelectric. 142, 119–127 (2013).
  • M.F. M. Taib, M.K. Yaakob, O.H. Hassan, Amreesh Chandra, A.K. Arof, M.Z. A. Yahya, First principle calculation on structural and lattice dynamic of SnTiO3 and SnZrO3. Ceramic. International. 39, S297–S300 (2013).
  • S.J. Clark, M.D. Segal, C.J. Pickard, P.J. Hasnip, M.I. J. Probert, K. Refson, and M.C. PayneII, First principles methods using CASTEP. Z. Kristallogr. 220, 567–70 (2005).
  • D. Vanderbilt, Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B. 41, 7892–5 (1990).
  • D.M. Ceperley and B.J. Alder, Ground State of the Electron Gas by a Stochastic Method. Phys. Rev. Lett. 45, 566–9 (1980).
  • J.P. Perdew and A. Zunger, Self-interaction correction to density-functional approximations for many-electron systems. Phys. Rev. B. 23, 5048–79 (1981).
  • H.J. Monkhorst, and J.D. Pack, Special points for Brillouin-zone integrations. Phys. Rev. B. 13, 5188–92 (1976).
  • B.G. Pfrommer, M.G. L. S. Cote, and M.L. Cohen, Relaxation of Crystals with the Quasi-Newton Method. J. Comput. Phys. 131, 133–40 (1997).
  • G.H. Kwei, A.C. Lawson, S.J. L. Billinge, and S.-W. Cheong, Structures of the Ferroelectric Phases of Barium Titanate. J. Phys. Chem. 97, 2368–77 (1993).
  • B. Ravel, E.A. Stern, R.I. Vedrinskii, and V. Kraizmana, Local structure and the phase transitions of BaTiO3. Ferroelectrics 206, 407–30 (1998).
  • M. Uludogan, and T. Cagin, First Principles Approach to BaTiO3. Turk. J. Phys. 30, 277–85 (2006).
  • O. Diéguez, S. Tinte, A. Antons, C. Bungaro, J.B. Neaton, K.M. Rabe and D. Vanderbilt, Ab initio study of the phase diagram of epitaxial BaTiO3. Phys. Rev. B. 69, 212101 (2004).
  • K.J. Choi, M. Biegalski, Y.L. Li, A. Sharan, J. Schubert, R. Uecker, P. Reiche, Y.B. Chen, X.Q. Pan, V. Gopalan, L.-Q. Chen, D.G. Schlom, and C.B. Eom, Enhancement of Ferroelectricity in Strained BaTiO3 Thin Films. Science 306, 1005 (2004).
  • H. Guo, L. Liu, Z. Chen, S. Ding, H. Lu, K.-J. Jin, Y. Zhou, and B. Cheng, Structural and optical properties of BaTiO3 ultrathin films. Europhys Lett. 73, 110–5 (2006).

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