𝔖 Bobbio Scriptorium
✦   LIBER   ✦

First principles simulations of F centers in cubic SrTiO3

✍ Scribed by J. Carrasco; F. Illas; N. Lopez; E.A. Kotomin; Yu.F. Zhukovskii; S. Piskunov; J. Maier; K. Hermansson

Publisher
John Wiley and Sons
Year
2005
Tongue
English
Weight
304 KB
Volume
2
Category
Article
ISSN
1862-6351

No coin nor oath required. For personal study only.

πŸ“œ SIMILAR VOLUMES

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 πŸ“‚ Article πŸ“… 2007 πŸ› Elsevier Science 🌐 English βš– 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 [

First-principles calculations of vacancy
First-principles calculations of vacancy–solute element interactions in body-centered cubic iron
✍ Toshiharu Ohnuma; Naoki Soneda; Misako Iwasawa πŸ“‚ Article πŸ“… 2009 πŸ› Elsevier Science 🌐 English βš– 466 KB

We have studied the vacancy-solute atom interactions in body-centered cubic Fe by means of first-principles calculations to obtain a better understanding of them for the application of ferritic steels, which are very important structural materials for fission and fusion reactors. The interactions be