First-principles studies of the structural and electronic properties of the C14 Laves phase XCr₂ (X = Ti, Zr, Nb, Hf and Ta)

Abstract

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.

Keywords:

• Laves phase
• first-principles calculations
• electronic structure
• electronic density of states

Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant Nos. 50971078, 51071096 and 51271097), Shandong Province Natural Science Foundation (Grant No. ZR2010EM009), and China Postdoctoral Science Foundation (special grade, Grant No. 201003630).