Theory of Magnetic and Structural Ordering in Iron

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

doi:10.1103/PhysRevLett.54.1852

Theory of Magnetic and Structural Ordering in Iron

C. S. Wang, B. M. Klein, and H. Krakauer

Phys. Rev. Lett. 54, 1852 – Published 22 April 1985

Abstract

Using the total-energy general-potential linearized-augmented-plane-wave method, we have tested the adequacy of the local-spin-density approximation for describing the magnetic and structural properties of iron. We find that there are fundamental deficiencies in the local-spin-density approximation, both quantitative and qualitative, in that there are substantial errors in the calculated ground-state volumes and magnetic moments, as well as a prediction of the wrong ground-state crystal structure.

Received 10 October 1984

DOI:https://doi.org/10.1103/PhysRevLett.54.1852

Authors & Affiliations

C. S. Wang

Department of Physics and Astronomy, University of Maryland, College Park, Maryland 20742, and Condensed Matter Physics Branch, Naval Research Laboratory, Washington, D.C. 20375

B. M. Klein