We present an ab-initio theoretical study of work functions and surface energies of SrRuO 3 (001) surfaces and Schottky-barrier heights (SBHs) at various interfaces in SrRuO 3 /SrTiO 3 (001) heterostructure within the framework of the density-functional theory. The SrRuO 3 workfunctions are found to exhibit strong dependence on surface terminations. The workfunction of two defect-free SrRuO 3 (001) surface terminations, viz., SrO and RuO 2 , differ by as much as 2.37 eV. The p-type SBH at the RuO 2 /SrO/TiO 2 interface is calculated to be 1.27 eV. The substitution of interfacial SrO layer by isoelectronic BaO layer induces small change in the p-SBH ($0.06 eV). However, the p-SBH is reduced significantly ($0.5 eV) as the RuO 2 layer is substituted by MnO 2 layer due to large change in the interfacial dipole. The p-SBH at different interfaces in SrRuO 3 /SrTiO 3 structures are also estimated using semi-empirical metal-induced-gap-states (MIGS) model. The estimated values are found to be larger by $2 eV than those obtained using ab-initio method, rendering the validity of MIGS model questionable in the prediction of SBH in all-oxide metal/dielectric heterojunctions. The modification of SBH by interfacial doping offers the possibility of contact resistance control in SrRuO 3 /SrTiO 3 heterostructures and related devices. V C 2014 AIP Publishing LLC. [http://dx.
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