First-principles study of the ternary semiconductor alloys (Ga,Al)(As,Sb)

Ab initiocalculation of the elastic properties and the lattice dynamics of the AlAsxSb1−xalloy under pressure

“…[32], 119.1 [33] 55 [32] 57 [32] 79.2 [33], 75.2 [36] is nonlinear ( Figure 6) and a quadratic fit gives a bowing parameter equal to −13.69 GPa. We find results in close agreement with those from [26] for the whole range of concentration ( Figure 6). …”

“…Moreover, the calculated a 0 (Å) values for AlAs (5.614) and AlSb (6.090) agree quite well with the experimental ones 5.661 [9] and 6.1355 [10], respectively, within a relative accuracy lower than 1%. Unfortunately, no experimental data were found for the ternary alloy, whereas numerical results exist [26] (Figure 1); these values were obtained with the generalized gradient approximation GGA that generally overestimates the real value. Nevertheless, we find a close agreement in this case, better than 1% compared with our LDA-determined values.…”

“…Only a few ab initio calculations have been carried out on the ternary alloy for comparisons or predictive evaluations [26], whereas many calculations are done for AlAs and AlSb [27][28][29][30][31][32][33][34][35][36].…”

Structural, electronic, optical and thermodynamic properties of SrxCa1−xO, BaxSr1−xO and BaxCa1−xO alloys

“…Semiconductor alloys provide a natural means of tuning the magnitude of the forbidden gap and other material parameters so as to optimize and widen the applications of semiconductor devices [1]. With the advent of small-structure systems, such as quantum wells and superlattices, the effect of alloy compositions, size, device geometry, doping and controlled lattice strain can be combined to achieve maximum tenability [2,3].…”

Structural, electronic, optical and thermal properties of AlxGa1−xAsySb1−y quaternary alloys: First-principles study

“…The quaternary compounds Al x Ga 1−x As y Sb 1−y are bordered by the ternary alloys Al x Ga 1−x As, Al x Ga 1−x Sb, GaAs x Sb 1−x and AlAs x Sb 1−x which are studied recently by our group [12].…”