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Study on Mn-doped SrTiO3 with first principle calculation

โœ Scribed by Chenxing Yang; Tingyu Liu; Zhijun Cheng; Haixiu Gan; Jianyu Chen

Book ID
113849837
Publisher
Elsevier Science
Year
2012
Tongue
English
Weight
630 KB
Volume
407
Category
Article
ISSN
0921-4526

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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 [