DFT in Defects and Disorder

Crystal defects play a crucial role in determining the physical, chemical, and electronic properties of materials. This study presents a comprehensive overview of different types of defects in solids, including point defects, line defects, and surface defects, along with their classification and fundamental characteristics. This work highlights the role of density functional theory (DFT) in studying vacancy defects at the atomic level. It also covers line defects such as dislocations and surface defects that strongly influence material properties. The application of DFT in disordered systems, including modeling techniques and practical uses, is discussed. Additionally, impurity states and doping effects are examined using DFT-based approaches. In essence, the study emphasizes defect engineering and computational methods for understanding and tailoring advanced material properties.