Quantum Materials Discovery by Combining Chemical and Physical Design Principles

Area of Science:

• Materials Science
• Quantum Materials
• Chemical Physics

Background:

• Predicting novel materials and their properties from first principles presents significant challenges.
• Chemical heuristics, structure, bonding, and symmetry are fundamental to understanding material properties.
• Materials synthesis, particularly for metastable materials, often relies on exploratory, laboratory-intensive approaches rather than rational design.

Purpose of the Study:

• To identify functional materials by understanding the intricate relationships between composition, structure, and properties.
• To highlight the critical role of chemistry and chemical synthesis in the discovery of new quantum materials and their associated physics.
• To outline current methodologies employed in quantum materials discovery within chemical physics and physical chemistry research.

Main Methods:

• Utilizing chemical design principles and heuristics for materials discovery.
• Analyzing composition-structure-property relationships to identify potential functional materials.
• Employing exploratory and laboratory-intensive synthesis methods, especially for metastable materials.

Main Results:

• Established the foundational role of chemical heuristics, structure, bonding, and symmetry in materials properties.
• Demonstrated the effectiveness of composition-structure-property understanding for identifying functional materials.
• Highlighted the indispensable contribution of chemical synthesis in accessing and realizing new quantum materials.

Conclusions:

• Chemical design principles are essential for overcoming the challenges in predicting and discovering new quantum materials.
• A deep understanding of composition-structure-property relationships, coupled with advanced synthesis techniques, drives progress in materials science.
• The field of quantum materials discovery is rapidly advancing, with chemistry and chemical physics playing a pivotal role.