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

We present a theoretical study of the structural and electronic properties of the M-doped MgIn2S4 ternary spinel semiconductor with M = V, Cr, and Mn. All substitutions, in the normal and in the inverse structure, are analyzed. Some of these possible substitutions present intermediate-band states in the band gap with a different occupation for a spin component. It increases the possibilities of inter-band transitions and could be interesting for applications in optoelectronic devices. The contribution to, and the electronic configuration of, these intermediate bands for the octahedral and tetrahedral sites is analyzed and discussed. The study of the substitutional energies indicates that these substitutions are favorable. Comparison between the pure and doped hosts absorption coefficients shows that this deeper band opens up more photon absorption channels and could therefore increase the solar-light absorption with respect to the host.

Effect of rare earth additions on the critical resolved shear stresses of magnesium alloys

An inverse optimization strategy based on crystal plasticity finite element simulations of polycrystals was used to obtain the critical resolved shear stresses of two Mg?1%Mn alloys containing neodymium from macroscopic experimental data. It was found that, with respect to pure Mg, the presence of Nd increases the CRSSbasal, CRSStwinning, and the CRSSbasal/CRSStwinning ratio and decreases the CRSSnon-basal/CRSStwinning ratio. Additions of neodymium as high as 1 wt% result in similar CRSSs values for all deformation modes and, thus, in an isotropic yielding behavior.