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We have investigated surface reconstructions of GaAs(112)A and GaAs(112)B surfaces using first-principles calculations. Ga-Ga and As-As dimmers are formed on GaAs(112)A and GaAs(112)B surface, respectively. The results show that the relaxed GaAs (112) A surface has lower surface free energy, 60.6 meV/Å2, while GaAs (112) B has 69.4 meV/Å2. The surface relaxation caused mainly from the top two layers...
Using first-principles total energy calculations, we have studied the structural and electronic properties of GaNxAs1-x alloys within density-functional theory (DFT) framework. The validity of Local density approximation (LDA) and generalized gradient approximation (GGA) has been demonstrated by the calculations of lattice parameters and band-gap bowing. The results show that LDA is relatively more...
Using first-principles calculations in the generalized gradient approximation (GGA), the fundamental properties of BxIn1-xP alloys are investigated. The composition dependence of the lattice constant has been estimated from total energy calculations. By calculated the total density of states (DOS) of the relaxed B0.25In0.75P alloy, the effects of alloying boron on the electronic states of BxIn1-xP...
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