𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Defect energetics in oxide materials from first principles

✍ Scribed by De Vita, A.; Gillan, M.; Lin, J.; Payne, M.; Stǐch, I.; Clarke, L.


Book ID
115440121
Publisher
The American Physical Society
Year
1992
Tongue
English
Weight
398 KB
Volume
68
Category
Article
ISSN
0031-9007

No coin nor oath required. For personal study only.


📜 SIMILAR VOLUMES


First-principles calculation of defect e
✍ 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 [

Incorporating first-principles energetic
✍ C Wolverton; X.-Y Yan; R Vijayaraghavan; V Ozoliņš 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 141 KB

Computational thermodynamic approaches have become a valuable tool in the calculation of complex, multicomponent phase equilibria often found in industrial alloys. These methods rely on databases of free energies, obtained from an optimization process involving experimental thermodynamic and phase d