The magnetic and optical properties of Zr doped GaSb were studied by the first-principles calculation. The results indicated that both Zr_Ga and Zr_Sb substitutions can introduce 1μ _B total magnetic moments, but the formation energy of Zr_Sb is larger. The magnetic couplings between two Zr_Ga substitutions are ferromagnetic (FM) with long range. Zr can enhance the absorption of photons in the visible and infrared (IR) regions, improve the static dielectric constant and photocatalytic performance. Although moments induced by Zr_Ga are not affected by strains, the parts contributed by Zr-4d increased/decreased with enlarging tensile/compressive strains. The FM interaction strength is enhanced with magnifying compressive strains and weakened with increasing tensile strains for our considered structures. Moreover, strains make optical curves of Zr doped GaSb move to low energy region slightly. These results indicate that strains may be an effective routine to enhance FM interaction strength and photocatalytic performance of the GaSb:Zr system.

通过第一性原理计算研究了Zr掺杂GaSb的磁性和光学性质。结果表明，Zr _Ga和Zr _Sb置换均能引入1 μ _{B 的}总磁矩，但Zr _Sb的形成能更大。两个 Zr _Ga替代物之间的磁耦合是长距离铁磁 (FM)。Zr可以增强可见光和红外（IR）区域光子的吸收，提高静态介电常数和光催化性能。虽然 Zr _Ga引起的力矩不受应变的影响，但 Zr-4 d贡献的部分 随着拉伸/压缩应变的增加而增加/减少。对于我们考虑的结构，FM 相互作用强度随着压缩应变的放大而增强，并随着拉伸应变的增加而减弱。此外，应变使 Zr 掺杂的 GaSb 的光学曲线略微移动到低能区。这些结果表明，应变可能是提高 GaSb:Zr 体系的 FM 相互作用强度和光催化性能的有效途径。