The defects characterization in nano-materials by density functional theory (DFT). The theoretical calculation is necessary to interpret and predict the experimental data

Nguyen Vu Minh Trung

Two-component density functional theory (TCDFT) enables precise modeling of positron-electron interactions in materials, providing crucial insights into defect characterization through positron annihilation spectroscopy. By simultaneously calculating electron and positron densities, this approach accurately predicts positron lifetimes and annihilation rates at defect sites. Comparing these theoretical predictions with experimental measurements allows for detailed identification of vacancy-type defects and their distributions, making TCDFT essential for defect engineering.