3.1. Optimal doping manners
Fig. 1 shows the anatase TiO2 unit cell in which there
exist four titanium atoms and eight oxygen atoms. The lattice parametersa , c , deq ,dap , c /a , u (=dap /c), 2θ , and the unit cell volumeV 0 (see Fig. 1a) are
listed in Table 1 so as to compare
with the experimental values [35] and other theoretical results
[36]. Clearly, the lattice parameters obtained in this work are in
better agreement with the experimental data than other theoretical
values, demonstrating the reliability of the calculation method and the
models adopted here.
Fig. 1 (Color online) (a) The optimized unit cell of anatase
TiO2. (b) Different doping manners
on TiOS.
Table 1 Optimized lattice parameters of the anatase
TiO2 unit cell in comparison with experimental and
theoretical results.