First-Principles Insights into Pressure-Induced Structural Transformations in Molecular Solids
摘要
The behaviour of materials under extreme conditions, especially high pressure, introduces a realm of transformative possibility. High pressure induces structural modifications, phase transitions, and alterations in material properties, often leading to the emergence of new crystal structures and unique functionalities. Exploring the effects of pressure on materials, both experimentally and computationally, has become a critical area of study, offering avenues for the development of materials with unprecedented properties and applications such as the development of novel superconductors, high-efficiency thermoelectric materials, and advanced energy storage systems. The growing accuracy and computational efficacy continue to enable the prediction of new material phases, which are still beyond the reach of experimental techniques. This review highlights the key contributions of first-principles studies to the field of pressure-induced structural transformations, with a focus on materials ranging from simple metals to complex systems. Pressure-induced transformations enable exotic material states, such as hydrogen sulfide (H