✦ LIBER ✦

Energetics of point and planar defects in aluminium from first-principles calculations

✍ Scribed by P.J.H. Denteneer; J.M. Soler

Publisher: Elsevier Science
Year: 1991
Tongue: English
Weight: 414 KB
Volume: 78
Category: Article
ISSN: 0038-1098
DOI: 10.1016/0038-1098(91)90243-o

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Aspects of point defects energetics and

Aspects of point defects energetics and diffusion in SiO2 from first principles simulations

✍ Guido Roma; Yves Limoge; Layla Martin-Samos 📂 Article 📅 2006 🏛 Elsevier Science 🌐 English ⚖ 179 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 [

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 Calculations of Energet

First-Principles Calculations of Energetics of Sigma Phase Formation and Thermodynamic Modelling in Fe—Ni—Cr System

✍ K. Chvatalova; J. Houserova; M. Sob; J. Vrest'al 📂 Article 📅 2004 🏛 John Wiley and Sons ⚖ 8 KB 👁 1 views

From the interface energy to the solubil

From the interface energy to the solubility limit of aluminium in nickel from first-principles and Kinetic Monte Carlo calculations

✍ Céline Hin; Joël Lépinoux; Jeffrey B. Neaton; Mildred Dresselhaus 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 285 KB

Effect of native defects and Co doping o

Effect of native defects and Co doping on ferromagnetism in HfO2: First-principles calculations

✍ Chong Han; Shi-Shen Yan; Xue-Ling Lin; Shu-Jun Hu; Ming-Wen Zhao; Xin-Xin Yao; Y 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 843 KB

## Abstract First‐principles calculations of undoped HfO~2~ and cobalt‐doped HfO~2~ have been carried out to study the magnetic properties of the dielectric material. In contrast to previous reports, it was found that the native defects in HfO~2~ could not induce strong ferromagnetism. However, the