Mechanism of phase transitions and electronic density of states in LaFeAsO1xFx and SmFeAsO1xFx from ab initio density functional calculations

Peter V. Sushko, Alexander L. Shluger, Masahiro Hirano, and Hideo Hosono
Phys. Rev. B 78, 172508 – Published 25 November 2008


The structure and electronic density of states in layered LFeAsO1xFx (L=La,Sm;x=0.0,0125,0.25) are investigated using density functional theory. For the x=0.0 system we predict a complex potential-energy surface, formed by close-lying single-well and double-well potentials, which give rise to the tetragonal-to-orthorhombic structural transition and the appearance of magnetic order. For x>0.0 we demonstrate that transition temperatures to the superconducting state and their dependence on x correlate well with the calculated magnitude of the electronic density of states at the Fermi energy.

  • Figure
  • Figure
  • Figure
  • Received 20 October 2008


©2008 American Physical Society

Authors & Affiliations

Peter V. Sushko1,2,*, Alexander L. Shluger1,2, Masahiro Hirano3, and Hideo Hosono3,*

  • 1WPI Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba, Sendai 980-8577, Japan
  • 2Department of Physics and Astronomy, London Centre for Nanotechnology, Materials Simulation Laboratory, University College London, Gower Street, London WC1E 6BT, United Kingdom
  • 3Frontier Collaborative Research Center and Materials and Structures Laboratory, Tokyo Institute of Technology, 4259 Nagasuta, Midori-ku, Yokohama 226-8503, Japan

  • *

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand

Vol. 78, Iss. 17 — 1 November 2008

Reuse & Permissions
Access Options
Physics Next Workshops
March 20, 2017

The American Physical Society is initiating a new series of international workshops. These Physics Next workshops will be aimed at fostering new and emerging areas of physics research, focusing on topics that straddle traditional subject boundaries and are starting to “emerge from the noise.”

The first workshop is titled “Physics Next: Materials Design and Discovery,” and will take place on May 15 -17, 2017. More information.

Authorization Required




Sign up to receive regular email alerts from Physical Review B

Log In



Article Lookup

Paste a citation or DOI

Enter a citation