First-Principles Study on Functional Materials
A special issue of Materials (ISSN 1996-1944). This special issue belongs to the section "Materials Simulation and Design".
Deadline for manuscript submissions: 20 May 2026 | Viewed by 941
Special Issue Editor
Special Issue Information
Dear Colleagues,
Functional materials with their tailored properties exhibit various applications in electronics, energy, catalysis, and more. The search for high-performance functional materials remains a hot topic across the fields of physics, chemistry, and materials. It is crucial to understand atomistic structure and electronic properties for the design of potential functional materials. First-principles calculations within the framework of density functional theory (DFT) have emerged as an indispensable tool in this endeavor. Reliable simulations provide fundamental insights into electronic structure, thermodynamic stability, and reaction mechanisms, often guiding experimental synthesis and characterization. This Special Issue aims to showcase the latest theoretical and computational breakthroughs in functional materials from the first-principles study.
Dr. Xue Li
Guest Editor
Manuscript Submission Information
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Keywords
- material design
- functional materials
- energy materials
- first-principles calculations
- high-performance simulation
- computational material science
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