Dependence of Critical Thickness on Particle-Size for Ferroelectricity in BaTiO3 by Ab Initio Calculations

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概要

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• Particle-size effects on the critical thickness on the ferroelectric properties of nanoscale BaTiO3 particles are investigated using a first-principles molecular orbital method and population analysis for the net charge and overlap population. A series of models composed of a Ba8Ti7O6 cluster and point charges surrounding the cluster are employed for calculations of the electronic structures of the BaTiO3 particles, with the size of the model defined by the size of the point charge array. Results of the calculations show that the critical thickness for the ferroelectric-to-paraelectric transition for nanoscale BaTiO3 particles decreases as the area of the base of the rectangular particles decreases.

• Published by the Japan Society of Applied Physics through the Institute of Pure and Applied Physicsの論文
• 2006-04-15

著者

• MIURA Kaoru

  Sony Corporation Research Center

• Terauchi Hikaru

  School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan

• Ishizumi Keisuke

  School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan

• Kawanishi Hironori

  School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan

• Nakao Ryo

  School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan

• Takahashi Isao

  School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan

• Hayafuji Yoshinori

  School of Science and Technology, Kwansei Gakuin University, 2-1 Gakuen, Sanda, Hyogo 669-1337, Japan

• Miura Kaoru

  SONY Materials Laboratories, 4-16-1 Okada, Atsugi, Kanagawa 243-0021, Japan

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