查看文章

In the present study, the effects of transition metals on structural, electronic, elastic, optical and thermodynamic properties of M₂BC (M = V, Nb, Mo and Ta) have been investigated using the density functional theory (DFT) based first-principles method. The electronic band structures along with Fermi surface, elastic anisotropy, Vickers hardness, analysis of Mulliken populations, optical and thermodynamic properties are studied for the first time. The optimized unit cell parameters are compared with available theoretical and experimental results and a reasonable agreement is recorded. The mechanical stability of these compounds is confirmed by the calculations of single crystal elastic constants using the Born criteria. The compounds herein exhibit metallic conductivity where major contribution comes from the d-orbital electrons. The total density of states at E_F are found to be 9.15, 6.77, 6.37 and 5.83 states/eV/unit …