论文标题
lavo中的界面掺杂$ _3 $/srvo $ _3 $来自DFT+DMFT的多层
Interfacial doping in LaVO$_3$/SrVO$_3$ multilayers from DFT+DMFT
论文作者
论文摘要
我们通过在多层几何形状中插入几层相关的金属srvo $ _3 $，研究Mott绝缘子Lavo $ _3 $的空间掺杂的效果。使用密度函数理论与动态平均场理论结合使用，我们证明，这会导致几何限制和稳健的金属层，即使在超薄层限制中，也可以稳定SRVO $ _3 $的金属性，从而抑制了潜在的维度诱导的金属胰蛋白胰蛋白胰蛋白 - 抑制了金属胰蛋白胰蛋白的过渡。对于较厚的srvo $ _3 $层，我们发现两种材料之间的界面之间的结构和电子性质都连续过渡，并且在远离界面的2-3个单位单元的长度尺度上重新建立了散装性能。我们表明，沿着生长方向应用的应变调节可以导致化学对称界面上的不对称电荷重建。但是，我们发现这种效果相当薄弱，这意味着分数占用率，因此是金属性的，持续存在于界面。
We investigate the effect of spatial doping of the Mott insulator LaVO$_3$ by inserting a few layers of the correlated metal SrVO$_3$ in multilayer geometries. Using density functional theory in combination with dynamical mean-field theory, we demonstrate that this leads to a geometrically confined and robust metallic layer that stabilizes the metallicity in SrVO$_3$ even in the ultrathin layer limit, suppressing a potential dimensionality-induced metal-insulator transition. For a thicker SrVO$_3$ layer, we find a continuous transition of both structural and electronic properties across the interface between the two materials, with bulk properties reestablished on a length scale of 2-3 unit cells away from the interface. We show that a strain modulation applied along the growth direction can lead to asymmetric charge reconstruction at chemically symmetric interfaces. However, we find that this effect is rather weak, implying that fractional occupancy, and thus metallicity, persists at the interfaces.
