First-Principles Approach to the Effect of c-axis Elongation of BaTiO_3 Thin Films

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概要

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• The effect of c-axis elongation in the tetragonal phase of perovskite BaTiO_3 (BTO) thin films was investigated using the first-principles method with ultrasoft pseudopotentials. The total energy E_p, with the relaxation of the internal atoms' positions R_<atom> as a function of the lattice constant of the c-axis c, was drastically lowered by the polarization, i.e., the long-range dipole-dipole interaction, compared with the total energy E_<NP> without the relaxation of R_<atom>. The tensile elastic deformation in the direction of the c-axis was found to become much easier, due to the polarization. Changing of ferroelectric properties via the lattice constant c was also considered by investigating the distance between the Ti atom and the apex O atom as a function of the lattice constant c. Moreover, the polarizations were approximately estimated as a function of the lattice constant c utilizing the Born dynamical effective charge obtained by Axe for cubic BTO.

• 1998-02-15

著者

• KAWAKUBO Takashi

  Materials and Devices Research Labs., R&D Center, Toshiba Corporation

• Schimizu Tatsuo

  Materials & Devices Research Laboratories R & D Center Toshiba Corporation

• Kawakubo Takashi

  Materials & Devices Research Laboratories R & D Center Toshiba Corporation

• Shimizu Tatsuo

  Materials & Devices Research Laboratories, R & D Center, Toshiba Corporation

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• Ferroelectric Properties in Heteroepitaxial Ba_Sr_TiO_3 Thin Films on SrRuO_3/SrTiO_3 Substrates
• First-Principles Approach to the Effect of c-axis Elongation of BaTiO_3 Thin Films
• Heteroepitaxial TiN Film Growth on Si (111) by Low Energy Reactive Ion Beam Epitaxy
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