Charge transfer across transition-metal oxide interfaces: Emergent conductance and electronic structure

Article

关键词: TOTAL-ENERGY CALCULATIONS;    X-RAY-ABSORPTION;    AUGMENTED-WAVE METHOD;    MEAN-FIELD THEORY;    LAALO3/SRTIO3 INTERFACE;    ULTRASOFT PSEUDOPOTENTIALS;    SRTIO3/LAALO3 INTERFACES;    MAGNETIC-PROPERTIES;    MOLECULAR-DYNAMICS;    BASIS-SET;   

DOI  :  10.1103/PhysRevB.90.245138

来源: SCIE

【 摘 要 】

We perform density functional theory plus dynamical mean-field theory calculations to investigate internal charge transfer in a superlattice composed of alternating layers of vanadate and manganite perovskite and Ruddlesden-Popper structure materials. We show that the electronegativity difference between vanadium and manganese causes moderate charge transfer from VO2 to MnO2 layers in both perovskite and Ruddlesden-Popper-based superlattices, leading to hole doping of the VO2 layer and electron doping of the MnO2 layer. Comparison of the perovskite and Ruddlesden-Popper-based heterostructures shows that apical oxygen motion in the perovskite superlattice enhances charge transfer. Our first principles simulations demonstrate that the combination of internal charge transfer and quantum confinement provided by heterostructuring is a powerful approach to engineering electronic structure and tailoring correlation effects in transition metal oxides.

【 授权许可】

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