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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Ab initio calculations for industrial materials engineering: successes and challenges

Erich Wimmer1, Reza Najafabadi, George A Young

  • 1Materials Design, Inc., PO Box 2000, Angel Fire, NM 87710, USA. ewimmer@materialsdesign.com

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|March 10, 2011
PubMed
Summary

Computational materials science using ab initio calculations aids experimental research by providing atomic-scale insights and material property data. Further advancements require enhanced accuracy and efficient exploration of complex material configurations.

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