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Updated: Sep 17, 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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在外部潜在偏差下的表面和接口的ab initio建模的实时空间方法.

Kartick Ramakrishnan1, Gopalakrishnan Sai Gautam2, Phani Motamarri1

  • 1Department of Computational and Data Sciences, Indian Institute of Science, Bengaluru 560012, India.

Journal of chemical theory and computation
|July 2, 2025
PubMed
概括

我们介绍了两种新的实空间密度函数理论 (DFT) 方法,用于将外部潜在偏差应用于模型表面和接口. 这些方法克服了平面波DFT的局限性,使电子和催化装置的模拟更加精确.

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