=======================README.TXT=======================

ARTICLE INFORMATION: Multimedia

Document Number: E-PRBMDO-78-004830

Journal: Phys. Rev. B 78, 104104 (2008)

All Authors: Takeshi Nishimatsu, Umesh V. Waghmare,
Yoshiyuki Kawazoe, and David Vanderbilt

Title: Fast molecular dynamics simulation for ferroelectric thin-film
capacitors using a first-principles effective Hamiltonian

DEPOSIT INFORMATION

Description:
Animations of holizontal slices of heating-up and cooling-down
simulations for BaTiO3 thin-film capacitors with short-circuited
electrodes under 1% in-plane biaxial compressive strain.
The +z-polarized and -z-polarized sites are denoted by red open
squares and blue filled squares, respectively.
Used supercell sizes are Lx * Ly * Lz = 40 * 40 * 2(l+d) .
See Sec.III-B and FIG.4 in the main article.

Total No. of Files: 11

Filenames:
* Readme.TXT
 * (a) l=15, d=1
   * heating-up   epit-40x40-L015-D1-5.0GPa-heating-animation.gif
   * cooling-down epit-40x40-L015-D1-5.0GPa-cooling-animation.gif
 * (b) l=31, d=1
   * heating-up   epit-40x40-L031-D1-5.0GPa-heating-animation.gif
   * cooling-down epit-40x40-L031-D1-5.0GPa-cooling-animation.gif
 * (c) l=127, d=1
   * heating-up   epit-40x40-L127-D1-5.0GPa-heating-animation.gif
   * cooling-down epit-40x40-L127-D1-5.0GPa-cooling-animation.gif
 * (d) l=255, d=1
   * heating-up   epit-40x40-L255-D1-5.0GPa-heating-animation.gif
   * cooling-down epit-40x40-L255-D1-5.0GPa-cooling-animation.gif
 * (e) l=32, d=0
   * heating-up   epit-40x40-L032-D0-5.0GPa-heating-animation.gif
   * cooling-down epit-40x40-L032-D0-5.0GPa-cooling-animation.gif

Filetypes: GIF animations

Contact Information:
Dr. Takeshi Nishimatsu
Institute for Materials Research (IMR), Tohoku University,
Sendai 980-8577, JAPAN
Email: t-nissie{at-mark}imr.tohoku.ac.jp
Phone: +81-22-215-2053
Fax:   +81-22-215-2052

=====================END README.TXT=====================