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Lattice dynamics investigation of different transition behaviors of cubic BaTiO 3 and SrTiO 3 by first-principles calculations

โœ Scribed by Xie, Ying; Yu, Hai-tao; Zhang, Guo-xu; Fu, Hong-gang

Book ID
120377998
Publisher
Institute of Physics
Year
2008
Tongue
English
Weight
789 KB
Volume
20
Category
Article
ISSN
0953-8984

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First-principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3
โœ Hak-Sung Lee; Teruyasu Mizoguchi; Takahisa Yamamoto; Suk-Joong L. Kang; Yuichi I ๐Ÿ“‚ Article ๐Ÿ“… 2007 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 165 KB

The structural relaxation and formation energies of intrinsic vacancies in cubic-BaTiO 3 were studied by using a first-principles planewave-based pseudopotential calculation. The calculated defect formation energies and the atomic relaxations were compared with previously reported data for SrTiO 3 [