Spin transitions in the FexMn1xS2 system

Kristin Persson, Gerbrand Ceder, and Dane Morgan
Phys. Rev. B 73, 115201 – Published 7 March 2006

Abstract

Pressure-induced spin transitions of the Fe2+ and the Mn2+ ions in the FexMn1xS2 system are investigated using calculations based on density-functional theory within the generalized gradient approximation (GGA)+U formalism. MnS2 shows a transition from a high-spin to a low-spin state at high pressure. The transition pressures decrease with increasing Fe content, and at high Fe content, transition pressures approaching zero are obtained. However, the volume change at the transition remains remarkably constant as long as both Fe and Mn participate.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
1 More
  • Received 5 October 2005

DOI:https://doi.org/10.1103/PhysRevB.73.115201

©2006 American Physical Society

Authors & Affiliations

Kristin Persson and Gerbrand Ceder

  • Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA

Dane Morgan

  • Department of Materials Science and Engineering, University of Wisconsin-Madison, Madison, Wisconsin 53706, USA

Article Text (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 73, Iss. 11 — 15 March 2006

Reuse & Permissions
Access Options

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×