Magnetism inCeFeAsO1−xFxandLaFeAsO1−xFxfrom first principles

Magnetism of Chromia from First-Principles Calculations

First-principles study of defect-induced magnetism in carbon.

We have studied the role of defects on the magnetic properties of carbon materials using first-principles density functional methods. We show that, while the total magnetization decreases both for diamond and graphite with increase in vacancy density, the magnetization decreases more rapidly for graphitic structures. The presence of nitrogen nearby a vacancy is shown to produce larger macroscop...

MATERIALS DESIGN FROM FIRST PRINCIPLES : stability and magnetism of nanolaminates

Magnetism in CeFeAsO1−xFx and LaFeAsO1−xFx from first principles

S. Sharma,1,2,3,* S. Shallcross,4 J. K. Dewhurst,1,2,3 A. Sanna,2,5 C. Bersier,1,2,3 S. Massidda,5 and E. K. U. Gross2,3 1Fritz Haber Institute of the Max Planck Society, Faradayweg 4-6, D-14195 Berlin, Germany 2Institut für Theoretische Physik, Freie Universität Berlin, Arnimallee 14, D-14195 Berlin, Germany 3European Theoretical Spectroscopy Facility (ETSF) 4Lehrstuhl für Theoretische Festkör...

First-principles approach to noncollinear magnetism: towards spin dynamics.

A description of noncollinear magnetism in the framework of spin-density functional theory is presented for the exact exchange energy functional which depends explicitly on two-component spinor orbitals. The equations for the effective Kohn-Sham scalar potential and magnetic field are derived within the optimized effective potential (OEP) framework. With the example of a magnetically frustrated...