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Updated: Jul 13, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

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使用非线性核心校正,保持规范的伪潜在的更高的可转移性和准确性

Wan-Lu Li1,2,3,4, Kaixuan Chen1,2,3, Elliot Rossomme1,2

  • 1Kenneth S. Pitzer Center for Theoretical Chemistry USA.

Chemical science
|October 13, 2023
PubMed
概括

具有非线性核心校正 (NLCC) 的伪潜体在密度函数中显示出良好的可转移性,显著改善热化学性质,特别是对共价相互作用的原子化能量.

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