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Updated: Jun 13, 2025

Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis
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Quantitative Atomic-Site Analysis of Functional Dopants/Point Defects in Crystalline Materials by Electron-Channeling-Enhanced Microanalysis

Published on: May 10, 2021

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粒子-粒子随机相近似方法用于预测点缺陷的相关激发状态

Jiachen Li1, Yu Jin2, Jincheng Yu3

  • 1Department of Chemistry, Yale University, New Haven, Connecticut 06520, United States.

Journal of chemical theory and computation
|September 16, 2024
PubMed
概括

粒子-粒子随机相近似 (ppRPA) 准确地预测点缺陷中的激发状态. 这种方法应用于钻石和MgO的空缺,以及h-BN的缺陷,为材料科学研究提供了低成本的方法.

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