Oxyfluoride superlattices KTaO3/KMF3 (M=Zn, Ni): Structural and electronic phenomena

Article

关键词: DENSITY-FUNCTIONAL THERMOCHEMISTRY;    AB-INITIO;    OXIDE;    FERROELECTRICITY;    EXCHANGE;    CRYSTAL;    FLUORINATION;    PEROVSKITES;    MAGNETISM;    KNIF3;   

DOI  :  10.1103/PhysRevB.102.235140

来源: SCIE

【 摘 要 】

The structural and electronic properties of KTaO3/KZnF3 and KTaO3/KNiF3 oxyfluoride superlattices are studied from first-principles density functional theory calculations. We highlight, that beyond a critical layer thickness, these systems exhibit an insulator to metal transition that gives rise to the appearance of two-dimensional electron and hole gas, confined both, due the band alignment, within the oxide layer. The origin of the insulator to metal transition is related to the polar discontinuity at the interfaces. The behavior is discussed in terms of a simple electrostatic model and compared to that of the prototypical LaAlO3/SrTiO3 oxide system. The magnetic properties KTaO3/KNiF3 superlattices are further discussed, revealing a sizable Rashba-type spin splitting at these interfaces, much larger than in similar oxide/oxide systems.

【 授权许可】

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