First Principles Study of Two-Dimensional Materials
A special issue of Nanomaterials (ISSN 2079-4991). This special issue belongs to the section "Theory and Simulation of Nanostructures".
Deadline for manuscript submissions: 20 September 2025 | Viewed by 146
Special Issue Editor
Special Issue Information
Dear Colleagues,
With the innovation of high-performance computers, the computational design of materials is gaining increasing attention. Among different computational methods, first-principles calculation has rapidly developed for its accuracy and lack of dependence on empirical parameters. This method has been applied in various materials (solid, surface, 2D materials, etc.) and various properties (magnetic, catalytic, optical, etc.) can be accessed by it. However, much remains to be carried out in the first-principles community, such as the development of new theories and the design of new materials.
Hence, Nanomaterials is pleased to announce and invite submissions for a Special Issue titled “First Principles Study of Two-Dimensional Materials”, which intends to serve as a high-quality, high-speed, and high-impact platform covering broad aspects of first-principles simulations. We welcome contributions on the current trends in this field, including but not limited to the following topics:
- New theories of first-principles simulation;
- New materials designed by first-principles calculations;
- New properties investigated by first-principles calculations;
- New insights into traditional materials using first-principles calculations.
Dr. Haiming Lu
Guest Editor
Manuscript Submission Information
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Keywords
- two-dimensional materials
- first-principles calculations
- electronic structure
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