Hiyam Ch. Maged

Density Functional Calculations for InxGa1-xAs Nanostructure

The electrostatic and structural properties of InₓGa₁₋ₓAs nanocrystals were investigated withdensity functional theory (DFT) in conjunction with large unit cell (LUC). The calculations werecarried out for 16 and 64 atom nanocrystals with indium compositions of x = 0.00, 0.25, 0.50,and 1.00 in 3D periodic boundary condi...