960化工网
Design of ferromagnetism in Co-doped SnO2 nanosheets: a first-principles study
Hang-xing Luan,Chang-wen Zhang,Feng Li,Ping Li,Miao-juan Ren,Min Yuan,Wei-xiao Ji,Pei-ji Wang
RSC Advances Pub Date : 01/27/2014 00:00:00 , DOI:10.1039/C3RA46325G
Abstract

First-principles calculations are performed to study the structural, electronic and magnetic properties of Co-doped SnO2 nanosheets (NSs), using the generalized gradient approximation (GGA) plus Hubbard U method. We find that two Co atoms have a clustering tendency and the magnetic interactions between them exhibit a ferromagnetic (FM) coupling, while the appearance of an oxygen vacancy (VO) turns it into an antiferromagnetic (AFM) order. When the Li atom is codoped into Co-doped SnO2NS, the interactions between Co atoms are rehabilitated to FM coupling with a high Curie temperature (TC) of 850 K. The electronic structure analysis reveals that this is mainly attributed to the hole-induced double-exchange mechanism from s–d hybridizations between Li and Co, which finally activates a long-range FM coupling between two Co atoms. These findings could be very useful in nano-material design for spintronics.

Graphical abstract: Design of ferromagnetism in Co-doped SnO2 nanosheets: a first-principles study
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