First-principles study of the growth thermodynamics of Pt on SrTiO3 (001)

作者：Seo Hosung; Posadas Agham B; Demkov Alexander A^*

来源：Journal of Vacuum Science and Technology B, 2012, 30(4): 04E108.

DOI：10.1116/1.4732461

Using density functional theory, we investigate the growth mode of Pt (001) on SrTiO3 (001) (STO) and explore the thermodynamic wetting conditions at this interface. The authors calculate the surface energy of Pt (001) to be 2.45 J/m(2) and that of TiO2-terminated STO (001) to range from 1.30-2.06 J/m(2), depending on the chemical environment. The calculated interface energy is 0.37 J/m(2) higher than that of the STO (001) surface across the entire thermodynamically allowed range, suggesting that Pt (001) would grow on the STO (001) surface as Volmer-Weber three-dimensional islands. Using Young's equation, we calculate the contact angle between a Pt (001) island and STO (001) to be between 98.7 degrees and 100.6 degrees.

• 出版日期2012-7