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• W11686823 abstract "We have carried out local atomic orbital basis first-principles total-energy calculations of (001) SrTiO3 (STO) surfaces with a half unit cell high step. The thermodynamic analysis shows that an SrO-terminated surface (A-site layer) has the lower surface energy under most chemical environments. We introduce a method to estimate the step energy for a SrTiO3 surface with a step based on thermodynamic considerations. We show that an STO surface with a half unit cell high step prefers an oxygen terminated step edge under oxygen rich conditions and an Sr- or TiO-terminated step edge under oxygen deficient conditions. However, under the majority of chemical environments the edge termination is mixed, and it is the stoichiometry that drives the terrace termination." @default.
• W11686823 created "2016-06-24" @default.
• W11686823 creator A5035804461 @default.
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• W11686823 date "2002-07-01" @default.
• W11686823 modified "2023-09-27" @default.
• W11686823 title "Steps on the (001) SrTiO3 surface" @default.
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• W11686823 doi "https://doi.org/10.1116/1.1496513" @default.
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