"云计算中多元半导体及其合金的第一性原理计算研究：新材料的潜在应用和研究挑战"

With the increased chemical and structural freedom, multinary and alloy semiconductors are exhibiting novel and unique properties that have the potential for various functional material applications. However, the complexity of studying these materials has increased due to the expanded dimension of the phase space with the addition of more elements and atomic positions in the primitive cell. The rapid development in the field of cloud computing has enabled researchers to utilize first principles calculations to study these materials in depth, allowing for more accurate predictions of their properties and behavior. Through advanced computational techniques, researchers can analyze the electronic structure, band gap, optical properties, and other critical characteristics of multinary and alloy semiconductors, paving the way for the discovery of new materials with enhanced performance and applications in various technological fields. The combination of cloud computing and first principles calculations is revolutionizing the way we understand and design complex semiconductor materials, leading to advancements in material science and technology.