First-principles studies of the structural and electronic properties of the C14 Laves phase XCr ₂ (X = Ti, Zr, Nb, Hf and Ta)

The optimized structures, electronic properties and bonding characteristics of the hexagonal C14 Laves phase XCr₂ (X = Ti, Zr, Nb, Hf and Ta) have been investigated using first-principles calculations. Our results reveal that the equilibrium formation enthalpies are not depends entirely on the atomic numbers. The total and the partial density of states and valence charge densities of Laves phases are also calculated and applied to reveal the nature of the bonding character in consideration of the different atomic numbers.