Electronic Structures and Ferromagnetic Properties of 3d (Cr)-Doped BaSe Barium Selenide

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 ] $$$$\begin{eqnarray} E_{form}^{S{r}_{0.875}M{n}_{0.125}O} = E_{total}^{S{r}_{0.875}M{n}_{0.125}O} - \left[ {0.875E_{solid}^{Sr} + 0.125E_{solid}^{Mn} + E_{solid}^O} \right]\nonumber\\ \end{eqnarray}$$$$ $$$$\begin{eqnarray} E_{coh}^{S{r}_{0.875}M{n}_{0.125}O} = \left[ {0.875E_{atom}^{Sr} + 0.125E_{atom}^{Mn} + E_{atom}^O} \right] - E_{total}^{S{r}_{0.875}M{n}_{0.125}O}\nonumber\\ \end{eqnarray}$$$$…”

“…In recent times, considerable scientists have concentrated their investigation on diluted magnetic III-V and II-VI for spintronics employment. [12][13][14][15][16][17][18][19][20][21][22][23] The manganese ion Mn +3 has a 3d 4 electronic configuration, while the configuration of the Mn +4 ion has 3d 3 . Due to a strong Hund magnetic coupling (J H ) between the spin moments carried by the electrons of each orbital (J H ≈ 2-3 eV), the manganese ions are in a high spin configuration, and for its magnetic properties, Manganese is the most favorable element as a dopant in semiconductors.…”

Theoretical Investigation of Structural, Electronic Properties and Half-Metallic Ferromagnetism in Ca1−xTixS ternary alloys

“…These significant parameters describe, respectively, the exchange interaction between the conduction electron carriers and Ti − 3d states (conduction band), and the exchange interaction between the holes and Ti − 3d states (valance band). The N 0⍺ , and N 0β exchange constants can be computed using the following expressions [47]:…”

“…Where ΔE C = E(↓) − E(↑) and ΔE V = E(↓) − E(↑) are the conduction band-edge and the valence band-edge spin-splittings, respectively, of Ca 1−x Ti x S compounds at the Γ symmetry point of the band structures. < S > represents the half total magnetic moment of Ti atom [47] and x is the concentration of titanium impurity. The calculated exchange constants for both potentials are tabulated in Table 5.…”

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

“…In most cases, magnetic semiconductors have low Curie temperatures. Interest in DMSs was recently aroused by theoretical and experimental work on semiconductors [3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19]. DMS based on the transition element doped and on semiconductors has two important characteristics.…”