Electronic and magnetic properties of V- and Cr-doped zinc-blende AlN

T El-Achari,F Goumrhar,L B Drissi,M Drissi El Bouzaidi,R Ahl Laamara

Table 2. Local moments for V- and Cr-doped AlN, the total energy differences, and formation energy as a function of concentrations.

Materials (Al1−xTMXN TM moment $\left({\mu }_{B}/\mathrm{atom}\right)$ Al moment $\left({\mu }_{B}/\mathrm{atom}\right)$ N moment $\left({\mu }_{B}/\mathrm{atom}\right)$ ΔE (meV) EFor (eV) (Al0.98V0.02)N 1.35 0.00069 −0.00027 0.31 −5.81 (Al0.92V0.08)N 1.33 0.00274 −0.00229 5.09 −5.27 (Al0.90V0.10)N 1.32 0.00337 −0.00313 7.00 −5.01 (Al0.84V0.16N 1.31 0.00503 −0.00599 11.03 −4.56 (Al0.80V0.20)N 1.28 0.00575 −0.00787 11.99 −4.20 (Al0.75V0.25)N 1.20 0.00610 −0.01009 11.74 −3.77 (Al0.98Cr0.02)N 2.16 0.00088 0.00072 1.30 −5.82 (Al0.92Cr0.08)N 2.16 0.00332 0.00195 5.49 −5.29 (Al0.90Cr0.10N 2.17 0.00408 0.00215 6.69 −5.11 (Al0.84Cr0.16N 2.17 0.00620 0.00203 9.00 −4.57 (Al0.80Cr0.20N 2.17 0.00748 0.00132 9.30 −4.21 (Al0.75Cr0.25N 2.11 0.00854 −0.00058 9.37 −3.75