雅恩-泰勒扭曲导致α-Cu2V2O7中的强烈负热膨胀
Xiangkai Hao1, Shibo Zhao1, Qilong Gao1
1Zhengzhou University, Key Laboratory of Materials Physics, Ministry of Education, School of Physics, Zhengzhou, 450001, CHINA.
Reports on progress in physics. Physical Society (Great Britain)
|January 14, 2026
概括
研究人员发现了α-Cu2V2O7.7中负热膨胀 (NTE) 背后的机制. 第二阶的Jahn-Teller (SOJT) 效应驱动原子移位,在加热时引起体积收缩,提供了对异构材料中NTE的见解.
科学领域:
- 材料科学 材料科学 材料科学
- 固态物理 固态物理
- 晶体学 晶体学是指结晶学.
背景情况:
- 负热膨胀 (NTE) 是一种复杂的现象,材料在加热时收缩.
- α-Cu2V2O7在广泛的温度范围内显示出显著的异构性NTE,但其潜在机制尚不清楚.
研究的目的:
- 系统地调查和阐明α-Cu2V2O7.7中的NTE机制.
- 了解第二阶级Jahn-Teller (SOJT) 效应在观察到的NTE行为中的作用.
主要方法:
- 中子子粉的 difraktion 分散方式.
- 同步子辐射X射线衍射射线的同步子辐射.
- 温度和压力依赖的拉曼光谱法
- 密度函数理论 (DFT) 的计算.
主要成果:
- SOJT效应被确定为近 CuO6 八面体中偏离中心的主要原因.
- 随着温度的增加,SOJT效应的减弱导致Cu原子的移位和对称性增加.
- 原子的反离心位移压缩了·链,导致NTE.
结论:
- 在α-Cu2V2O7中揭示了一个新的NTE机制,由影响Cu原子移位和对称性的SOJT效应来支配.
- 这项研究提供了关键的见解,关于NTE在异性质材料的起源.
- 这些发现有助于更好地理解材料科学中的NTE现象.
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