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Updated: Jun 5, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Published on: October 12, 2019

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距离隔离的混合功能,用于准确预测扩展系统的频段间隙

Jing Yang1, Stefano Falletta1, Alfredo Pasquarello1

  • 1Chaire de Simulation à l'Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), Lausanne, CH-1015 Switzerland.

npj computational materials
|December 9, 2024
PubMed
概括

距离分离的混合功能器准确地预测半导体和绝缘体中的带间隙. 优化短距离的福克交换和选长度大大减少了预测错误,提供了一种通用方法.

关键词:
计算方法 计算方法电子属性和材料的电子属性和材料.电子结构 电子结构

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