A comparison of the growth modes of (100)- and (110)-oriented CrO2 films through the calculation of surface and interface energies

The mechanism leading to different growth modes of (100)- and (110)-oriented CrO2 films on a TiO2 substrate has been investigated by using first-principles calculations based on density functional theory (DFT). The surface energies of (100)- and (110)-oriented CrO2 and TiO2 structures were calculated within a three-dimensional slab model. The convergence of the surface energy was studied with respect to the interslab vacuum distance and the thickness of the slab. A sandwich geometry was used to study the interface energy between CrO2 and TiO2. These results shed light on published experimental results on the growth of epitaxially grown CrO2 on (100)- and (110)-oriented TiO2 substrates.