DFT based investigation of the structural, magnetic, electronic, and half-metallic properties of solid In1-xTixSb solutions

Abstract

With the intention to reveal the effect of the substitution, Ti-doped InSb alloy, we accomplished a first-principles prediction within the FPLAPW+lo method. We used GGA-PBEsol scheme attached with the improved TB-mBJ approach to predict structural, electronic, and magnetic properties of In1-xTixSb with concentration x=0, 0.125, 0.25, 0.50, 0.75, 0.875, and 1. Our lattice parameters are found in favorable agreement with the available theoretical and experimental data. The calculation shows that all structures are energetically stable. The substitutional doping transforms the ionic character of the InSb compound in half-metallic ferromagnetic comportment for concentration x = 0, 0.125, 0.25, and 0.50, with a spin polarization of 100% at the Fermi level, and metallic nature for In0.25Ti0.75Sb and In0.125Ti0.875Sb. The total magnetic moments are also estimated at about 1 mu;B. In0.875Ti0.125Sb, In0.75Ti0.25Sb, and In0.50Ti0.50Sb have half-metallic ferromagnets comportment and they can be upcoming applicants for spintronics applications.

First‐Principles Calculations to Investigate Electronic, Elastic, Magnetic, and Optical Properties for B1, B2, and B3 Phase for Sr0.875Mn0.125O with and Without Relaxation Structure

“…The thermodynamic stability and the possibility of synthesizing the structure Sr 0.875 Mn 0.125 O are resolved by the formation and cohesive energy, [ 40,41 ] to validate the phase stability of the Sr 0.875 Mn 0.125 O structure, we have computed the formation and cohesive energies employing the following formula [ 12,13,16–20,42–60 ] $$$$\begin{eqnarray} E_{form}^{S{r}_{0.875}M{n}_{0.125}O} = E_{total}^{S{r}_{0.875}M{n}_{0.125}O} - \left[ {0.875E_{solid}^{Sr} + 0.125E_{solid}^{Mn} + E_{solid}^O} \right]\nonumber\\ \end{eqnarray}$$$$ $$$$\begin{eqnarray} E_{coh}^{S{r}_{0.875}M{n}_{0.125}O} = \left[ {0.875E_{atom}^{Sr} + 0.125E_{atom}^{Mn} + E_{atom}^O} \right] - E_{total}^{S{r}_{0.875}M{n}_{0.125}O}\nonumber\\ \end{eqnarray}$$$$…”