The stability, mechanical properties, and electronic structure of transition metal (TM, TM=Ti, V, Cr, Y, Zr, and Hf) elements doped tantalum nitride (Ta7TMN8) were investigated by first-principles calculations. According to the calculation results of structure and stability, all the doped compounds are stable, and Ta7TiN8 is energetically more favorable than others. The doping of Y, Zr, and Hf can cause lattice and volume expansion of TaN, while Ti, V, and Cr play an opposite role. The calculated mechanical properties reveal that the addition of Ti and V can significantly improve the shear modulus, elastic modulus, and theoretical hardness of TaN, while doping Cr can only increase the volume modulus but significantly decrease the theoretical hardness. Based on the calculation results of the total and partial density of states of Ta7TMN8, the density of states at the Fermi level indicates that all compounds exhibit metallic nature. The contribution of Ti-3d, V-3d, and Cr-3d orbitals at the Fermi level is quite more than other TM atoms, leading to a more metallic character of Ta7TiN8, Ta7VN8, and Ta7CrN8.
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