Theory of Magnetic and Structural Ordering in Iron,

Abstract

In this letter we assess the accuracy of the LSDA in describing the magnetic and structural ordering in 3d transition metals, based on total energy calculations for fcc and bcc iron as a function of volume and type of magnetic order. The local spin density approximation (LSDA) in describing the magnetic and structural ordering in iron is tested based on a series of total energy calculations using the general potential LAPW (linearized augmented plane wave) method. We find that ferromagnetism is stable in the bcc phase, while antiferromagnetism, which is degenerate with the nonmagnetic state, is stable in the fcc phase. However, our results show that the fcc phase is 867 K lower in energy than the bcc phase, which indicates a fundamental deficiency of LSDA in describing the magnetic interactions in transition metals.

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 1984
Accession Number
ADA151269

Entities

People

  • B. M. Klein
  • C. S. Wang
  • H. Krakauer

Organizations

  • University of Maryland

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Bulk Modulus
  • Condensed Matter Physics
  • Crystal Structure
  • Electrons
  • Energy Bands
  • Ferromagnetism
  • Ground State
  • Magnetic Materials
  • Magnetic Moments
  • Magnetic Properties
  • Neel Temperature
  • Phase Transformations
  • Physics
  • Spin States
  • Spin-Orbit Interaction
  • Subatomic Particles
  • Transition Metals

Fields of Study

  • Physics

Readers

  • Aerospace Propulsion Engineering.
  • Fluid Dynamics.
  • Materials Science and Engineering.