1 research outputs found
Anisotropic ferromagnetism in carbon doped zinc oxide from first-principles studies
A density functional theory study of substitutional carbon impurities in ZnO
has been performed, using both the generalized gradient approximation (GGA) and
a hybrid functional (HSE06) as exchange-correlation functional. It is found
that the non-spinpolarized C impurity is under almost all
conditions thermodynamically more stable than the C impurity which
has a magnetic moment of , with the exception of very O-poor
and C-rich conditions. This explains the experimental difficulties in sample
preparation in order to realize -ferromagnetism in C-doped ZnO. From GGA
calculations with large 96-atom supercells, we conclude that two
C-C impurities in ZnO interact ferromagnetically, but
the interaction is found to be short-ranged and anisotropic, much stronger
within the hexagonal -plane of wurtzite ZnO than along the c-axis. This
layered ferromagnetism is attributed to the anisotropy of the dispersion of
carbon impurity bands near the Fermi level for C impurities in
ZnO. From the calculated results, we derive that a C
concentration between 2% and 6% should be optimal to achieve
-ferromagnetism in C-doped ZnO.Comment: 9 pages, 7 figure