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Table 3 The calculated defect formation energies (eV) in GaAs/AlAs superlattice under cation-rich and As-rich conditions

From: First-Principles Study of Point Defects in GaAs/AlAs Superlattice: the Phase Stability and the Effects on the Band Structure and Carrier Mobility

Defect type	As-rich	Cation-rich
Antisite
Ga_Al	− 0.01	0.29
Ga_As	3.31	1.95
Al_Ga	− 0.62	− 0.27
Al_As	4.18	2.54
As_Ga	1.67	3.31
As_Al	1.74	3.10
Vacancy
V_Ga	3.30	3.91
V_Al	3.30	4.19
V_As	4.25	3.50
Interstitial
Ga_int	3.62	3.01
Al_int	4.39	3.50
As_int	5.01	5.76

X_Y: (X, Y = Ga, Al, or As) X occupying the Y lattice site; V_X: X vacancy; X_int: X interstitial

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