Exploring correlation effects and volume collapse during electride dimensionality change in Ca2N,Physical Chemistry Chemical Physics

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Exploring correlation effects and volume collapse during electride dimensionality change in Ca2N
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2023-11-08 , DOI: 10.1039/d3cp04472f
Dmitry Y Novoselov _{1,

2,

3} , Mary A Mazannikova _{1,

2,

3} , Dmitry M Korotin _{1,

2} , Alexey O Shorikov _{1,

2,

3} , Vladimir I Anisimov _{1,

2,

3} , Artem R Oganov ₂

Affiliation

We investigate the role of interstitial electronic states in the metal-to-semiconductor transition and the origin of the volume collapse in Ca₂N during the pressure-induced phase transitions accompanied by changes of electride subspace dimensionality. Our findings highlight the importance of correlation effects in the electride subsystem as an essential component of the complex phase transformation mechanism. By employing a simplified model that incorporates the distortion of the local environment surrounding the interstitial quasi-atom (ISQ) which emerges under pressure and solving this model by Dynamical Mean Field Theory (DMFT), we successfully reproduced the evolution between the metallic and semiconducting phases and captured the remarkable volume collapse. Central to this observation is a significant enhancement of the localization of excess electrons and the emergence of antiferromagnetic pairing among them, leading to a spin-state transition with a notable reduction in the magnetic moment on the interstitial states.

中文翻译：

探索 Ca2N 电子化物维数变化过程中的相关效应和体积塌陷

我们研究了间隙电子态在金属到半导体转变中的作用以及压力诱导相变过程中Ca _{2 N 体积塌缩的起源以及电子子空间维数的变化。}我们的研究结果强调了电子子系统中相关效应作为复杂相变机制的重要组成部分的重要性。通过采用一个简化模型，该模型结合了压力下出现的间隙准原子（ISQ）周围局部环境的变形，并通过动态平均场理论（DMFT）求解该模型，我们成功地再现了金属相和半导体相之间的演化并捕捉到了显着的体积崩溃。这一观察的核心是多余电子定位的显着增强以及它们之间反铁磁配对的出现，导致自旋态跃迁，间隙态磁矩显着减少。

更新日期：2023-11-09

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