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为了快速发现丰富的分数量子铁电材料的对称策略

Guoliang Yu¹, Junyi Ji^1,2, Yingwei Chen¹

¹Fudan University, State Key Laboratory of Surface Physics, Key Laboratory of Computational Physical Sciences (Ministry of Education), Institute of Computational Physical Sciences, and Department of Physics, Shanghai 200433, China.

Physical review letters

|February 6, 2025

概括

我们引入了分数量子铁电 (FQFE),将铁电材料扩展到非极性群. 这项工作确定了221名新的FQFE候选人,推进了铁电设计.

科学领域:

凝聚物质物理学凝聚物质物理学
材料科学材料科学材料科学
晶体学晶体学是指结晶学.

背景情况:

传统的铁电因诺伊曼原理而受限于极点群.
在非极点群中探索铁电能为材料设计提供了新的途径.

研究的目的:

提出和探索部分量子铁电 (FQFE) 的概念.
开发一种对称策略,用于识别非极性材料中的FQFE候选物.
选一个大型的材料数据库,寻找潜在的FQFE材料.

主要方法:

群理论和对称分析的应用.
171527种材料的高通量选.
财产核查的第一原则计算.

主要成果:

鉴定了221个实验合成的FQFE候选物.
证明FQFE涉及部分原子位移.
在AlAgS$_{2}$和HgI$_{2}$中可切换FQFE的验证,具有明显的极化特征.

结论:

FQFE将铁电扩展到非极点群,由分数原子位移驱动.
该研究提供了一个计算框架,并确定了未来研究的有希望的FQFE材料.
这些发现推动了对新型铁电材料的基本理解和实际设计.

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