In search of Pca21 phase ferroelectrics. (1st April 2023)

• Record Type: Journal Article
• Authors: Mao, Ge-Qi; Yuan, Jun-Hui; Xue, Kan-Hao; Huang, Jinhai; Yang, Shengxin; Miao, Xiangshui
• Is Part Of: JPhys materials. Volume 6:Number 2(2023)
• Publication Date: 2023-04-01
• Subjects: ferroelectric materials -- Pca21 phase -- hafnia-like ferroelectrics -- density functional theory; Solid state physics -- Periodicals; Materials science -- Periodicals; 530.41
• DOI: 10.1088/2515-7639/acbee2
• Languages: English
• ISSNs: 2515-7639

Abstract

Abstract: In recent years, hafnia-based ferroelectrics have attracted enormous attention due to their capability of maintaining ferroelectricity below 10 nm thickness and excellent compatibility with microelectronics flow lines. However, the physical origin of their ferroelectricity is still not fully clear, although it is commonly attributed to a polar Pca 21 orthorhombic phase. The high-temperature paraelectric phases (the tetragonal phase or the cubic phase) do not possess a soft mode at the Brillouin zone center, thus the ferroelectric distortion has to be explained in terms of trilinear coupling among three phonon modes in the tetragonal phase. It is necessary to explore new materials with possible ferroelectricity due to the polar Pca 21 phase, which in turn should be very helpful in evaluating the microscopic theory for ferroelectric hafnia. In this work, based on the idea of the Materials Genome Engineering, a series of hafnia-like ferroelectrics have been found, exemplified by LaSeCl, LaSeBr, LuOF and YOF, which possess adequate spontaneous polarization values and also relatively favorable free energies for the polar phase. Their common features and individual differences are discussed in detail. In particular, a promising potential ferroelectric material, Pca 21 phase LuOF, is predicted and recommended for further experimental synthesis and investigation.