Effects of strains on electronic and magnetic properties in V-, Cr- and Mn-doped GaSb

To explore effective means to raise Curie temperature (TC) of diluted magnetic semiconductors (DMSs), we studied the effects of strains on electronic and magnetic properties of V-, Cr- and Mn-doped GaSb by first-principles calculations, systematically. Results indicated that VGa, CrGa and MnGa substitutions can induce 2.0 $$\mu_{{\text{B}}}$$ μ B , 3.0 $$\mu_{{\text{B}}}$$ μ B and 4.0 $$\mu_{{\text{B}}}$$ μ B total local magnetic moments, respectively, which are not affected by strains, while the moments contributed by V-d, Cr-d and Mn-d electrons increase with increasing strains. Magnetic interactions between VGas for nearest-neighbors (N) and next neared-neighbors (NN) structures are always anti-ferromagnetic (AFM) even with strain. The magnetic couplings of CrGa-CrGa and MnGa-MnGa are ferromagnetic (FM), which can be explained by double-exchange and p–d exchange models, respectively. The large energy differences between AFM and FM states indicate stable ferromagnetism for Cr-doped and Mn-doped GaSb systems. In particular, the compressive strains can enhance FM coupling strengths for NN CrGa–CrGa and MnGa–MnGa compared with that in un-deformed structures. These results may provide newer insights into the regulation of modulating magnetic properties in GaSb. Graphical abstract The effect of strain on the electronic structures and magnetic properties of V-, Crand Mn-doped GaSb systems were studied by first-principles calculations. We found that magnetic interactions between VGas are always anti-ferromagnetic (AFM) even with strain engineering, while couplings of CrGa–CrGa and MnGa–MnGa are ferromagnetic (FM), which can be explained by double-exchange and p–d exchange models, respectively. In particular, the compressive strains effectively enhance FM coupling strengths for next-neighbor MnGa–MnGa