Anisotropic Permittivity of Tetragonal BaTiO₃: A First-Principles Study

スポンサーリンク

概要

• 論文の詳細を見る

• The anisotropic nature of the permittivity of tetragonal BaTiO₃ has been investigated by means of first-principles calculations using density-functional perturbation theory and constrained-force approaches. Our calculations suggest that the origin of the anisotropy is the presence of a soft mode with very shallow double-well potential surface that results in non-frozen dipole moments parallel to the $a$-axes of the tetragonal crystal. Even at relatively low temperatures, the dipoles fluctuate back and forth, resulting in net zero dipole perpendicular to the $c$-axis in the absence of an electric field. The enormous permittivity observed experimentally parallel to the $a$-axis of tetragonal BaTiO₃ is a consequence of the relatively large polarization induced by these small lattice distortions, together with the low energy barrier that needs to be overcome to switch to the polarized structure.

• 2011-09-25

著者

• FISHER Craig

  Nanostructures Research Laboratory, Japan Fine Ceramics Center

• Moriwake Hiroki

  Nanostructure Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan

• Kuwabara Akihide

  Nanostructure Research Laboratory, Japan Fine Ceramics Center, Nagoya 456-8587, Japan

• Hashimoto Tamotsu

  Advanced Industrial Science and Technology, Tsukuba, Ibaraki 305-8568, Japan

関連論文

• First Principles Calculation of CO and H-2 Adsorption on Strained Pt Surface
• Anisotropic Permittivity of Tetragonal BaTiO3: A First-Principles Study
• First-Principles Calculations of Electronic Structure and Solution Energies of Mn-Doped BaTiO3
• Computer simulation of coherent BaZrO3/MgO interfaces
• Magnetic Properties of Ni Alloys for Superconducting Wire Substrates: A First-Principles Study
• A First-Principles Study of the Ferroelectric Phase of AgNbO3
• Theoretical Analysis of Oxygen Vacancy Formation in Zr-Doped BaTiO3
• First-Principles Calculation of Solution Energy of Alkaline-Earth Metal Elements to BaTiO3
• Theoretical and Experimental Consideration of Valence Band X-ray Photoelectron Spectroscopy Spectra of Cr-Deficient MgCr2-xO4
• First-Principles Calculations of Rare-Earth Dopants in BaTiO3

スポンサーリンク