论文标题

通过机器学习发现的大型二维铁电金属

Large Family of Two-Dimensional Ferroelectric Metals Discovered via Machine Learning

论文作者

Ma, Xing-Yu, Lyu, Hou-Yi, Hao, Kuan-Rong, Zhao, Yi-Ming, Qian, Xiaofeng, Yan, Qing-Bo, Su, Gang

论文摘要

通常认为铁电性和金属性不是共存的,因为进行电子会筛选出静态的内部电场。 1965年,安德森(Anderson)和布朗特(Blount)提出了“铁电金属”的概念,但是直到最近才报道了非常罕见的铁电金属。在这里,通过将高通量的启动计算和数据驱动的机器学习方法与新的基于电子轨道的描述符相结合,我们系统地研究了一个二维(2d)双磷酸盐(2,964)的大家族(2,964),并发现了60个稳定的稳定的属性,包括七个稳定的花生,包括超过16层的fitroect felroct,并具有16次富特级的富特级和44.444444444444444.444。多表情。与其他元素相比,双重原子相反的位移引起的自发对称性破裂的起源来自自发对称性破裂,而全d-轨道造币金属元件会导致更大的位移和极化。对于2D铁电金属,没有自旋极化的每个单位电池的奇数可能会导致围绕费米水平的半填充能带,并负责金属性。据显示,导电电子主要在2D层的单侧移动,而离子和对极化的电贡献都来自另一侧,并垂直到上面的层,从而导致金属性和铁电性的共存。基于铁电金属的范德华异质结构可以使Schottky屏障高度或Schottky-Ohmic接触类型的变化变化,并引起其垂直传输特性的急剧变化。我们的工作大大扩展了2D铁电金属的家族,并将刺激2D铁电金属的进一步探索。

Ferroelectricity and metallicity are usually believed not to coexist because conducting electrons would screen out static internal electric fields. In 1965, Anderson and Blount proposed the concept of 'ferroelectric metal', however, it is only until recently that very rare ferroelectric metals were reported. Here, by combining high-throughput ab initio calculations and data-driven machine learning method with new electronic orbital based descriptors, we systematically investigated a large family (2,964) of two-dimensional (2D) bimetal phosphates, and discovered 60 stable ferroelectrics with out-of-plane polarization, including 16 ferroelectric metals and 44 ferroelectric semiconductors that contain seven multiferroics. The ferroelectricity origins from spontaneous symmetry breaking induced by the opposite displacements of bimetal atoms, and the full-d-orbital coinage metal elements cause larger displacements and polarization than other elements. For 2D ferroelectric metals, the odd electrons per unit cell without spin polarization may lead to a half-filled energy band around Fermi level and is responsible for the metallicity. It is revealed that the conducting electrons mainly move on a single-side surface of the 2D layer, while both the ionic and electric contributions to polarization come from the other side and are vertical to the above layer, thereby causing the coexistence of metallicity and ferroelectricity. Van der Waals heterostructures based on ferroelectric metals may enable the change of Schottky barrier height or the Schottky-Ohmic contact type and induce a dramatic change of their vertical transport properties. Our work greatly expands the family of 2D ferroelectric metals and will spur further exploration of 2D ferroelectric metals.

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