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This paper presents the mono-vacancy formation and migration energies of each element Ti, Ga, and C in the MAX phase Ti2GaC, which are obtained by first principles calculations. We also calculate the formation energies of oxygen substituting for Ti, Ga, and C and two formation energies of oxygen interstitial in different sites. The results show that the formation energy of oxygen substituting for Ti is the highest, and the formation energies of the O substitution for Ga atoms decrease as the oxygen concentration increases. The two different formation energies of one oxygen interstitial show that the stable site for the oxygen interstitial is at the center of the triangle composed by three Ga atoms. The effects of vacancy, oxygen substitution, and the interstitial on the electronic properties of Ti2GaC are also discussed in light of the density of states and the electron charge density. [ABSTRACT FROM AUTHOR]

GaAs1 − xBix alloys attract significant interest due to their potentiality for several applications, including solar cells. Recent experiments link the crucial optical properties of these alloys to Bi clustering at certain Bi compositions. Using ab initio calculations, we show that there is no thermodynamical driving force for the formation of small GaBi clusters incorporating As substitutional sites. However, the Ga vacancies should gather Bi atoms leading to small Bi clusters, and the Ga vacancies can act as nucleation centers for phase separation. The formation energy of the GaAs1 − xBix with respect to GaAs and GaBi shows a maximum at intermediate Bi concentrations. Thermodynamics and kinetics of the GaAs1 − xBix film growth is discussed. High Bi solubility is obtained, if the Bi atoms on the energetically favorable atom positions in the subsurface layer are relatively frozen. The Ga vacancy concentration may be increased by the incorporation of Bi. The Bi atoms can also prevent the out diffusion of Ga vacancies. [ABSTRACT FROM AUTHOR]