高压下 Li2MnO3 中电荷转移诱导的相变。

IF 2.3 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER
Ajinkya P Khangal, Nishant N Patel, Ajay Kumar Kumar Mishra
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引用次数: 0

摘要

高效和更好的储能材料对于减少能源对化石燃料的依赖具有极其重要的技术意义。Li2MnO3 就是这样一种有潜力满足大多数储能要求的材料。这种材料是利用固态合成路线合成的。对这种材料进行的高压结构和振动研究分别达到了 22 和 26 GPa。这些研究表明,在锰酸锂 2.3 GPa 的压力下,出现了迄今未知的二阶相变,进入了一个新的低对称相,其对称性被限制为空间群为 P21/n 的单斜相。用三阶 Birch-Murnaghan(B-M)状态方程(EOS)拟合 P-V 数据确定的体模量及其导数分别为 113.3 ± 13.1 GPa 和 4.1 ± 1.2。为所有拉曼模式计算的模式格吕尼森参数均显示为正值,这表明该材料中不存在任何软模式。基于键-电荷转移的微观机制被引用并应用于理解这种材料中发生的光谱变化,这种变化也表现出二阶结构相变。根据光谱观察和上述机制,推断出 Li-O 多面体中 Li-O 键共价性质的增强。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Charge Transfer Induced Phase Transition in Li2MnO3at High Pressure.

Efficient and better energy storage materials are of utmost technological importance to reduce energy dependence on the fossil fuels. Li2MnO3is one such material having potential to meet most of the requirements for energy storage. This material has been synthesized using solid state synthesis route. High pressure structural and vibrational studies on this material have been carried out upto~ 22 and 26 GPa respectively. These investigations show occurrence of a hitherto unknown second order phase transition to a new low symmetry phase whose symmetry is constrained to be monoclinic with space group P21/n at pressure of ~ 2.3 GPa in Li2MnO3. The bulk modulus and its derivative determined by fitting the P-V data with third order Birch-Murnaghan (B-M) equation of state (EOS) are 113.3 ± 13.1 GPa and 4.1 ± 1.2 respectively. Mode Grüneisen parameter calculated for all the Raman modes show positive values which indicates the absence of any soft mode in this material. A microscopic mechanism based on bond-charge transfer is invoked and applied to understand the spectroscopic changes occurring in this material which also manifests second order structural phase transition. Enhancement in covalent character of Li-O bonds in the Li-O polyhedra is inferred based on the spectroscopic observation and above mechanism. .

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来源期刊
Journal of Physics: Condensed Matter
Journal of Physics: Condensed Matter 物理-物理:凝聚态物理
CiteScore
5.30
自引率
7.40%
发文量
1288
审稿时长
2.1 months
期刊介绍: Journal of Physics: Condensed Matter covers the whole of condensed matter physics including soft condensed matter and nanostructures. Papers may report experimental, theoretical and simulation studies. Note that papers must contain fundamental condensed matter science: papers reporting methods of materials preparation or properties of materials without novel condensed matter content will not be accepted.
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