First-principles study on electronic and magnetic properties of (Mn,Fe)-codoped ZnO
Artikel i vetenskaplig tidskrift, 2014

First-principle calculations have been performed to investigate the electronic and magnetic properties of (Mn,Fe)-codoped ZnO within the generalized gradient approximation (GGA) and GGA+U schemes. The formation energy of five different configurations is investigated and the ground state is demonstrated to be ferromagnetic ordering. By applying the U correction, the band gap energy of pure ZnO is close to the experimental values, while the ferromagnetic ordering of the ground state remains unchanged. The ferromagnetic stabilization is mediated by double exchange mechanism. In addition, defects corresponding to Zn-vacancy and O-vacancy cannot enhance the ferromagnetism obviously. These results indicate that (Mn,Fe)-codoped ZnO are promising magneto-electronic and spintronic materials. (C) 2013 Elsevier B.V. All rights reserved

ROOM-TEMPERATURE FERROMAGNETISM

Electronic structure

Spintronic

GGA

PLUS U

Magnetic property

ZnO

GENERALIZED GRADIENT APPROXIMATION

Bulk

SEMICONDUCTOR SPINTRONICS

DOPED ZNO

1ST PRINCIPLES

Författare

H. W. Cao

P. F. Lu

N. N. Cai

X. L. Zhang

Z. Y. Yu

T. Gao

Shu Min Wang

Chalmers, Mikroteknologi och nanovetenskap (MC2), Fotonik

Journal of Magnetism and Magnetic Materials

0304-8853 (ISSN)

Vol. 352 66-71

Ämneskategorier

Materialteknik

Den kondenserade materiens fysik

DOI

10.1010/j.jmmm.2013.10.008

Mer information

Skapat

2017-10-07