✦ LIBER ✦

First principles calculations of ideal and defected BiMnO 3

✍ Scribed by Bujakiewicz-Koronska, R.; Nalecz, D.M.

Book ID: 118241132
Publisher: Taylor and Francis Group
Year: 2013
Tongue: English
Weight: 637 KB
Volume: 86
Category: Article
ISSN: 0141-1594
DOI: 10.1080/01411594.2012.728399

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The first-principle calculation of struc

The first-principle calculation of structures and defect energies in tetragonal PbTiO3

✍ F.F. Ge; W.D. Wu; X.M. Wang; H.P. Wang; Y. Dai; H.B. Wang; J. Shen 📂 Article 📅 2009 🏛 Elsevier Science 🌐 English ⚖ 255 KB

First-principles optical calculations of

First-principles optical calculations of AsNMg3 and SbNMg3

✍ C.M.I. Okoye 📂 Article 📅 2006 🏛 Elsevier Science 🌐 English ⚖ 512 KB

Native defects and Pr impurities in orth

Native defects and Pr impurities in orthorhombic CaTiO3 by first-principles calculations

✍ Ailing Zhu; Jianchuan Wang; Dongdong Zhao; Yong Du 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 650 KB

First-Principles Calculations of Structu

First-Principles Calculations of Structural Properties of NaNbO 3

✍ Machado, R.; Sepliarsky, M.; Stachiotti, M. G. 📂 Article 📅 2012 🏛 Taylor and Francis Group 🌐 English ⚖ 202 KB

Defects in boron carbide: First-principl

Defects in boron carbide: First-principles calculations and CALPHAD modeling

✍ Arkapol Saengdeejing; James E. Saal; Venkateswara Rao Manga; Zi-Kui Liu 📂 Article 📅 2012 🏛 Elsevier Science 🌐 English ⚖ 520 KB

First-principles calculation of defect e

First-principles calculation of defect energetics in cubic-BaTiO3 and a comparison with SrTiO3

✍ Hak-Sung Lee; Teruyasu Mizoguchi; Takahisa Yamamoto; Suk-Joong L. Kang; Yuichi I 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 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 [