Magnetism in ZnO nanowire with Fe/Co codoping: First-principles density functional calculations

Magnetism in ZnO nanowire with Fe/Co codoping: First-principles density functional calculations

Using first-principles density functional calculations, at both generalized gradient approximation GGA and GGA+U levels we have investigated the electronic structure and magnetic properties of Fe/Co codoped ZnO nanowire. Here we have addressed some of the key issues such as, the preferable sites that Fe/Co can occupy, the coupling mechanism, and role of defects in coupling. We found that the sp...

Magnetism of Chromia from First-Principles Calculations

Switching on magnetism in Ni-doped graphene: Density functional calculations

Defect-induced magnetism: Codoping and a prescription for enhanced magnetism

Recent works have given indication that the defect-induced magnetism in diluted magnetic semiconductors (DMSs), transition metal oxides (TMOs), and related materials is facilitated and enhanced by codoping and the synergistic action among the codopants. In the present work we demonstrate that the proposed defect-induced ferromagnetic coupling (FMC) exhibits the following features: bipartition, ...

First-principles study of codoping in lanthanum bromide

Paul Erhart,1,* Babak Sadigh,2 André Schleife,3 and Daniel Åberg2,† 1Chalmers University of Technology, Department of Applied Physics, Gothenburg, Sweden 2Physical and Life Sciences Directorate, Lawrence Livermore National Laboratory, Livermore, California 94550, USA 3Department of Materials Science and Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA (Receiv...