Fig. 2: Theoretical simulation of lattice distortion and dipole moment. | Nature Communications

Fig. 2: Theoretical simulation of lattice distortion and dipole moment.

From: Lattice distortion induced internal electric field in TiO2 photoelectrode for efficient charge separation and transfer

Fig. 2

a, b The lattice parameters of the structurally optimized anatase TiO2 and orthorhombic Li0.5TiO2 cells. c, d The theoretically determined Ti-O bond lengths of the unit cells of TiO2 and Li0.5TiO2. e, f Deformation charge densities of Li0.5TiO2 from two different lateral views of the x–z plane. The light yellow and blue surfaces represent the charge gain and loss, respectively. g The calculated dipole moments of TiO2 and Li0.5TiO2 along three different crystallographic directions.

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