Full potential study of the elastic, electronic, and optical properties of spinels MgIn2S4 and CdIn2S4 under pressure effect

First-principles calculations of the electronic, optical and elastic properties of CdIn2S4thiospinel at ambient and elevated pressure

“…However, the difference between the energies of the top of the valence band at the K and G points is very small and equals to about 0.07 eV only, which may affect the results and final conclusions of the experimental studies of fundamental absorption of CdIn 2 S 4 . We also report here the calculated values of the refractive index in the limit of infinite wavelengths are 2.25 (GGA) and 2.33 (LDA), which is in good agreement with the experimental result of 2.55 [33] and other calculated values of 2.4 [19] and 2.625, 2.893 [29]. Figure 6 exhibits a cross-section of the electron density difference in the plane, whose normal is along the √ √ direction in the crystal lattice.…”

“…As is evidenced by Figure 2b, our calculated band structure places CdIn 2 S 4 into the group of indirect band gap compounds, because the maximum of the valence band and the minimum of the conduction band are realized at the different points of the Brillouin zone (K and G, respectively), in agreement with Ref. [19]. However, the difference between the energies of the top of the valence band at the K and G points is very small and equals to about 0.07 eV only, which may affect the results and final conclusions of the experimental studies of fundamental absorption of CdIn 2 S 4 .…”

“…where h and k are the Planck's and Boltzmann's constants, respectively, N A is the Avogadro's number, is the crystal's density, M is the molecular weight, n denotes the number of atoms per one formula unit. The entry is the mean sound velocity expressed in terms of the longitudinal and transverse sound velocities as [ 56 ] [18,19].…”

“…Cadmium indium sulfide is currently used for optoelectronic application as a photoconductor [19]. This compound is also considered as a promising candidate for intermediate-band (IB) formation, because its band gap lies in the region of optimum gaps for the implementation of an IB material [ 20 ].…”

Electronic properties of doped magnesium thioindate ternary spinel in the normal and in the inverse structure

“…These results compare well with experimental (2.14 eV (Refs. 23 and 24]) and theoretical results in the literature using LDA/GGA approach and different basis sets (1.65 eV, 25 1.69-1.73 eV, 26 1.77 eV, 27 and 2.4 eV (Ref. 21)).…”