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DOI	10.1016/j.scib.2020.09.010
	Large family of two-dimensional ferroelectric metals discovered via machine learning
	Ma X.-Y.; Lyu H.-Y.; Hao K.-R.; Zhao Y.-M.; Qian X.; Yan Q.-B.; Su G.
发表日期	2021
ISSN	20959273
起始页码	233
结束页码	242
卷号	66 期号:3
英文摘要	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 (2964) 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. © 2020 Science China Press
关键词	2D ferroelectricity Ab initio calculations Ferroelectric metal Machine learning Multiferroics
英文关键词	Astrophysics; Bimetals; Calculations; D region; Electric fields; Ferroelectric materials; Ferroelectricity; Machine learning; Metals; Ohmic contacts; Schottky barrier diodes; Spin polarization; Van der Waals forces; Ab initio calculations; Conducting electrons; Ferroelectric semiconductors; Internal electric fields; Machine learning methods; Schottky barrier heights; Spontaneous symmetry breaking; Two Dimensional (2 D); Multiferroics
语种	英语
来源期刊	Science Bulletin
文献类型	期刊论文
条目标识符	http://gcip.llas.ac.cn/handle/2XKMVOVA/207521
作者单位	School of Physical Sciences, University of Chinese Academy of Sciences, Beijing, 100049, China; Center of Materials Science and Optoelectronics Engineering, College of Materials Science and Optoelectronic Technology, University of Chinese Academy of Sciences, Beijing, 100049, China; Department of Materials Science and Engineering, College of Engineering and College of Science, Texas A&M University, College Station, TX 77843, United States; Kavli Institute for Theoretical Sciences, and CAS Center for Excellence in Topological Quantum Computation, University of Chinese Academy of Sciences, Beijing, 100190, China
推荐引用方式 GB/T 7714	Ma X.-Y.,Lyu H.-Y.,Hao K.-R.,et al. Large family of two-dimensional ferroelectric metals discovered via machine learning[J],2021,66(3).
APA	Ma X.-Y..,Lyu H.-Y..,Hao K.-R..,Zhao Y.-M..,Qian X..,...&Su G..(2021).Large family of two-dimensional ferroelectric metals discovered via machine learning.Science Bulletin,66(3).
MLA	Ma X.-Y.,et al."Large family of two-dimensional ferroelectric metals discovered via machine learning".Science Bulletin 66.3(2021).