在BiNiO_{3}中隐藏的电子 (反) 铁电
Subhadeep Bandyopadhyay1, Philippe Ghosez1
1Theoretical Materials Physics, Q-MAT, <a href="https://ror.org/00afp2z80">Université de Liège</a>, B-4000 Sart-Tilman, Belgium.
Physical review letters
|October 18, 2024
概括
甲尼基酸盐 (BiNiO_{3}) 显示出一种独特的金属绝缘体过渡,由Bi位点的电荷排序驱动. 这项研究揭示了一个中间阶段和一个竞争的铁电阶段,表明了电子反铁电应用的潜力.
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
- 计算材料科学科学 计算材料科学
背景情况:
- 比斯木尼基酸盐 (BiNiO_{3}) 呈现出一种不寻常的金属绝缘体过渡.
- 这种转变与Bi地点的收费订单有关,与典型的稀土基酸盐不同.
研究的目的:
- 阐明在BiNiO_{3}中Pnma到P1[超过 ̄]相位过渡背后的机制.
- 调查替代电荷排序现象及其对铁电的影响.
主要方法:
- 使用第一原理计算来建模电子结构和相位过渡.
- 进行了自由度和能量景观的分析.
主要成果:
- 在Pnma到P1[over ̄]过渡期间确定了一个中间P2_{1}/m阶段.
- 发现了一个几乎退化的极性Pmn2_{1}铁电相,具有显著的平面极化 (53μC/cm2).
- Pmn2_{1} 阶段由Bi位点电荷排序产生,与Ni位点排序不同.
结论:
- 由于 Pmn2_{1} 和 P1[over ̄] 阶段之间的接近能量和低屏障,BiNiO_{3} 是一种潜在的电子反铁电.
- 在薄膜中的应变工程可以稳定电子铁电基本状态.
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