在CaN的电极维度变化期间探索相关联效应和体积崩
Dmitry Y Novoselov1,2,3, Mary A Mazannikova1,2,3, Dmitry M Korotin1,2
1M.N. Mikheev Institute of Metal Physics of Ural Branch of Russian Academy of Sciences, 18 S. Kovalevskaya St., Yekaterinburg, 620108, Russia. novoselov@imp.uran.ru.
Physical chemistry chemical physics : PCCP
|November 8, 2023
概括
间歇性电子状态驱动Ca2N的金属到半导体过渡和体积崩. 相关性效应和电子在电极子系统中的定位是这种压力诱导相变的关键.
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
- 量子力学就是量子力学.
背景情况:
- 化 (Ca2N) 呈现出复杂的压力诱导相变.
- 了解间歇性电子状态的作用对于解释这些转变至关重要.
- 电极材料具有独特的电子性质,这是由于移位的电子造成的.
研究的目的:
- 研究介质电子状态对Ca2N中的金属到半导体过渡的影响.
- 为了阐明压力诱导的相变过程中体积崩的起源.
- 分析电极子空间维度变化对材料性能的影响.
主要方法:
- 开发一种简化的模型,将压力下的间位准原子 (ISQ) 环境的扭曲纳入其中.
- 动态平均场理论 (DMFT) 的应用来解决模型.
- 分析电极子系统内的相关性效应.
主要成果:
- 成功复制了Ca2N在金属和半导体相之间的过渡.
- 捕获了在相位过渡期间观察到的显著体积崩.
- 确定了过剩电子的增强局部化,并在间歇状态中出现反铁磁对.
结论:
- 电极子系统中的相关性效应对于复杂的相变换机制至关重要.
- 在间歇状态中的电子定位和反铁磁配对驱动了自旋状态过渡和体积减小.
- 该研究提供了关于电子结构,相关性和压力下的结构变化之间的相互作用的见解.
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