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Updated: Jul 27, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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用周期表的三体紧密结合模型对材料特性进行快速准确的预测

Kevin F Garrity1, Kamal Choudhary1

  • 1Materials Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA.

Physical review materials
|June 5, 2023
PubMed
概括

我们开发了一种具有65个元素的通用紧固结合模型,改进了材料性质预测. 这种精确的量子力学方法使用大型数据库,并包括复杂的相互作用,以获得更广泛的适用性.

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