The structural, electronic, magnetic, elastic and thermoelectric properties of full-Heusler alloys Co₂ZrZ (Z = Al, Si, Ga and Sn) are investigated using the augmented plane wave method (FP-LAPW) based on the framework of spin density functional theory. The term of the exchange and correlation potential (XC), is treated by the generalized gradient approximation GGA and Trans-Blaha-modified Becke–Johnson (TB-mBJ). The results obtained showed that the Cu₂MnAl-type structure has more stable energy than the Hg₂CuTi-type structure for all the full-Heusler studied. From electronic calculations, it is found that all the compounds studied have an indirect band gap with a half-metallic behavior. Furthermore, we also found that all materials have integral magnetic moments which are mainly due to 100% spin polarization at Fermi energy. The calculated elastic constants and the anisotropy shear factors indicate that these compounds have a ductile character and are mechanically stable. Finally, we calculated the thermoelectric properties by applying Boltzmann theory as implemented in the BoltzTraP code. The results obtained for the merit factor (ZT) and Seebeck coefficient (S) make these materials promising candidates in thermoelectric applications and in spintronics devices.

使用基于自旋密度框架的增强平面波法 (FP-LAPW)研究了全赫斯勒合金 Co ₂ ZrZ（Z = Al、Si、Ga 和 Sn）的结构、电子、磁、弹性和热电性能功能理论。交换和相关势 (XC) 项由广义梯度近似 GGA 和 Trans-Blaha 修正的 Becke-Johnson (TB-mBJ) 处理。所得结果表明，Cu ₂ MnAl 型结构比 Hg ₂型结构具有更稳定的能量。所有完整的赫斯勒研究的 CuTi 型结构。通过电子计算，发现所有研究的化合物都具有具有半金属行为的间接带隙。此外，我们还发现所有材料都具有积分磁矩，这主要是由于费米能量下的 100% 自旋极化。计算的弹性常数和各向异性剪切因子表明这些化合物具有延展性和机械稳定性。最后，我们通过应用在 BoltzTraP 代码中实现的 Boltzmann 理论来计算热电特性。获得的优值因子 ( ZT ) 和塞贝克系数 ( S ) 的结果使这些材料在热电应用和自旋电子器件中成为有希望的候选材料。