Oxyfluoride superlattices KTaO3/KMF3 (M=Zn,Ni) : Structural and electronic phenomena
Oxyfluoride superlattices KTaO3/KMF3 (M=Zn,Ni) : Structural and electronic phenomena
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DOI：
10.1103/physrevb.102.235140
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发表时间：
2020-12
影响因子：
3.7
通讯作者：
A. C. Garcia-Castro;Philippe Ghosez;E. Bousquet;A. Romero
中科院分区：
文献类型：
--
作者：
A. C. Garcia-Castro;Philippe Ghosez;E. Bousquet;A. Romero
用第一性原理密度泛函理论计算方法研究了/和/氧氟超晶格的结构和电子性质。我们强调，在临界层厚度之外，这些系统表现出绝缘体到金属的转变，这引起了二维电子和空穴气体的出现，由于能带排列，两者都被限制在氧化层内。绝缘体向金属转变的起因与界面处的极性不连续有关。根据一个简单的静电模型讨论了这种行为，并与原型/氧化物系统的行为进行了比较。进一步讨论了磁性/超晶格，揭示了在这些界面上有相当大的Rashba型自旋分裂，比类似的氧化物/氧化物系统大得多。
The structural and electronic properties of/and/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/oxide system. The magnetic properties/superlattices are further discussed, revealing a sizable Rashba-type spin splitting at these interfaces, much larger than in similar oxide/oxide systems.