Lattice-constant dependence of the dynamical effective charge in AlAs and GaAs

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

“…The simulated values of the dynamic effective charge Z * = 1.83 for AlSb is in good agreement within a relative accuracy of about 5%, with the experimental one 1.93 [14] (Table 1). For AlAs, the obtained value Z * = 2.14 agrees well with the experimental [15] one (Z * = 2.18) and with a calculated one (Z * = 2.17) [27].…”

“…The derivative of the phonon frequencies values obtained in this work, for AlAs and AlSb in the zinc-blende structure, are reported in Table 3 and compared with the experimental [15,22] ones. Our simulated values agree well with the experimental ones at .…”

“…The Grüneisen parameter at the high symmetry points , X and L for zinc-blende AlSb and AlAs along with the experimental [15,22,23] and theoretical [28] values for comparison. [15] 1.14 0.94 [22] 1.05 0.93 [23] 0.99 0.86 Cal.…”

“…Table 1. The phonon frequencies, the dynamic effective charges and the dielectric constants at the point for zinc-blende AlSb and AlAs along with experimental [11][12][13][14][15][16] and theoretical [27] values for comparison. The simulated values of the dynamic effective charge Z * = 1.83 for AlSb is in good agreement within a relative accuracy of about 5%, with the experimental one 1.93 [14] (Table 1).…”

“…Nevertheless, some experimental results are available and concern mainly the one-mode behavior of phonon frequencies studied by Raman scattering on the ternary alloy AlAs x Sb 1−x [6][7][8] and many other properties such as structural, elastic, dielectric and phonons properties on the binary AlSb and AlAs [9][10][11][12][13][14][15][16][17][18][19][20][21][22][23][24][25]. 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].…”