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Dynamical phase-field model of coupled electronic and structural processes
npj Computational Materials ( IF 9.7 ) Pub Date : 2022-06-22 , DOI: 10.1038/s41524-022-00820-9
Tiannan Yang, Long-Qing Chen

Many functional and quantum materials derive their functionality from the responses of both their electronic and lattice subsystems to thermal, electric, and mechanical stimuli or light. Here we propose a dynamical phase-field model for predicting and modeling the dynamics of simultaneous electronic and structural processes and the accompanying mesoscale pattern evolution under static or ultrafast external stimuli. As an illustrative example of application, we study the transient dynamic response of ferroelectric domain walls excited by an ultrafast above-bandgap light pulse. We discover a two-stage relaxational electronic carrier evolution and a structural evolution containing multiple oscillational and relaxational components across picosecond to nanosecond timescales. The phase-field model offers a general theoretical framework which can be applied to a wide range of functional and quantum materials with interactive electronic and lattice orders and phase transitions to understand, predict, and manipulate their ultrafast dynamics and rich mesoscale evolution dynamics of domains, domain walls, and charges.



中文翻译:

耦合电子和结构过程的动态相场模型

许多功能和量子材料的功能来源于其电子和晶格子系统对热、电和机械刺激或光的响应。在这里,我们提出了一个动态相场模型,用于预测和建模同步电子和结构过程的动力学以及在静态或超快外部刺激下伴随的中尺度模式演化。作为应用的说明性示例,我们研究了由超快带隙以上光脉冲激发的铁电畴壁的瞬态动态响应。我们发现了一个两阶段的弛豫电子载流子演化和一个包含跨越皮秒到纳秒时间尺度的多个振荡和弛豫分量的结构演化。

更新日期:2022-06-22
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