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Updated: Jun 8, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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在Cu-chalcogenides中推进DFT预测,具有完全但浅的3d轨道:Meta-GGA加上Hubbard-like U校正

Yubo Zhang1

  • 1Minjiang Collaborative Center for Theoretical Physics, College of Physics and Electronic Information Engineering, Minjiang University, Fuzhou 350108, China.

The Journal of chemical physics
|November 4, 2024
PubMed
概括

研究人员评估了Cu-基化物的先进密度函数理论方法. r2SCAN+U方法为电子财产预测提供了准确性和计算效率的平衡.

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