Table 1

Optimized structural parameters for anatase TiO2 compared with experimental and previous theoretical results
Experimental This work Literature [29]
Result Deviation (%) Result Deviation (%)
a 3.785 3.745 -1.06 3.692 -2.46
c 9.514 9.466 -0.50 9.471 -0.45
dep 1.934 1.914 -1.03 1.893 -2.12
dap 1.978 1.969 -0.46 1.948 -1.52
c/a 2.513 2.528 0.56 2.566 +2.11

Wang et al.

Wang et al. Nanoscale Research Letters 2014 9:46   doi:10.1186/1556-276X-9-46

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