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arXiv 2510.04783cond-mat.mtrl-sci
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相变存储材料Ge₂Sb₂Te₅的电子与热学性质及空间分辨输运计算结果

Electronic and thermal properties of the phase-change memory material, Ge2Sb2Te5, and results from spatially resolved transport calculations

Kishor Nepal, Aashish Gautam, Ridwan Hussein, Konstantinos Konstantinou, Stephen. R. Elliott, Chinonso Ugwumadu, David A. Drabold

AI总结:

本研究针对相变存储材料Ge₂Sb₂Te₅的电子与热输运特性,结合密度泛函方法与机器学习势开展多尺度计算,揭示了电子-声子耦合规律及Te主导的丝状热输运网络机制。

摘要:

我们报道了关于相变存储材料Ge₂Sb₂Te₅的电子、结构及输运(热与电荷)性质的新见解。采用Konstantinou等人[Nat. Commun. 10, 3065 (2019)]的真实结构模型,我们利用密度泛函方法(包括杂化泛函计算和机器学习原子间势)分析了其拓扑结构、电子态与晶格动力学。费米能级附近的Kohn-Sham轨道表现出强电子-声子耦合,且在室温下存在大幅能量涨落;导带尾态的声子诱导涨落幅度大于价带尾态。为在原子尺度解析输运过程,我们采用了空间投影电子电导率与位点投影热导率方法。热输运的局域分析凸显了以Te为主的丝状网络的作用,Sb与Ge的贡献依次减小。

英文摘要:

We report new insights into the electronic, structural, and transport (heat and charge) properties of the phase-change memory material Ge2Sb2Te5. Using realistic structural models of Konstantinou et. al. [Nat. Commun. 10, 3065 (2019)], we analyze the topology, electronic states, and lattice dynamics with density functional methods, including hybrid-functional calculations and machine-learned interatomic potentials. The Kohn-Sham orbitals near the Fermi level display a strong electron-phonon coupling, and exhibit large energy fluctuations at room temperature. The conduction tail states exhibit larger phonon-induced fluctuations than the valence tail states. To resolve transport at the atomic scale, we employ space-projected electronic conductivity and site-projected thermal conductivity methods. Local analysis of heat transport highlights the role of filamentary networks dominated by Te, with Sb and Ge making progressively smaller contributions.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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