Physics – Condensed Matter – Materials Science
Scientific paper
2010-12-17
Phys. Rev. B 83, 064105 (2011)
Physics
Condensed Matter
Materials Science
14 pages, 6 figures (some with multiple panels), revtex4 with embedded eps
Scientific paper
10.1103/PhysRevB.83.064105
Phase diagrams of isoelectronic Eu$_{1-x}$Gd$_x$O and Eu$_{1-x}$Gd$_{x}$S quasi-binary alloy systems are constructed using first-principles calculations combined with the standard cluster expansion approach and Monte-Carlo simulations. The oxide system has a wide miscibility gap on the Gd-rich side but forms ordered compounds on the Eu-rich side, exhibiting a deep asymmetric convex hull in the formation enthalpy diagram. The sulfide system has no stable compounds. The large difference in the formation enthalpies of the oxide and sulfide compounds is due to the contribution of local lattice relaxation, which is sensitive to the anion size. The solubility of Gd in both EuO and EuS is in the range of 10-20% at room temperature and quickly increases at higher temperatures, indicating that highly doped disordered solid solutions can be produced without the precipitation of secondary phases. We also predict that rocksalt GdO can be stabilized under appropriate experimental conditions.
An Joonhee M.
Barabash Sergey V.
Belashchenko Kirill D.
Ozolins Vidvuds
Schilfgaarde Mark van
No associations
LandOfFree
First-principles study of phase stability of Gd-doped EuO and EuS does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with First-principles study of phase stability of Gd-doped EuO and EuS, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and First-principles study of phase stability of Gd-doped EuO and EuS will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-155665