Density-Functional Theory, First-principles, GaAs(001)-β2(2x4) surface
Defect passivation, FAPbI3 perovskite, 18C6-K+, first-principles calculation
Defect passivation, FAPbI3 perovskite, 18C6-K+, First-principles calculation
Hexagonal Si1-xGex, Defect charge states, Defect energy levels, first-principles calculations