Research on the Crystal Structures and Properties of Energy Materials

Dear Colleagues,

Crystals play an important role in several fields of science and technology, especially in energy storage. They frequently crystallize in different polymorphs with substantially different physical properties. To help to guide the synthesis of candidate materials, atomic-scale modeling and first-principle calculations can be used to enumerate stable polymorphs and to predict their properties, as well as to propose heuristic rules to rationalize the correlations between crystal structure and materials properties. Therefore, research on crystal material structure and properties has become key to the development of high-performance and low-cost materials. This Special Issue will focus on theoretical and experimental research on the crystal structures and properties of energy materials, including but not limited to crystal structure prediction and determination, structure optimization, phase transition determination, vibrational spectra observation and simulation, and material design under different conditions of pressure and temperature from the perspective of first-principle calculation theory.

Dr. Jinjin Li
Dr. Yanqiang Han
Guest Editors

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