Abstract
The electronic structure and bonding properties of Laves-phase compounds RV 2 (R=Ti, Nb, Hf, and Ta) with C15 structure have been investigated using the full-potential linearized augmented plane-wave method. The results show that the chemical bonding is metallic–ionic–covalent in nature in these compounds, and the covalent bonding between V and V atoms strengthens with the atomic number, increasing among the RV 2 (R=Ti, Nb, Hf, and Ta) compounds. The density of states (DOS), equilibrium volume, and elastic properties are discussed, which is important for understanding the physical properties of RV 2 (R=Ti, Nb, Hf, and Ta) and may inspire future experimental research.
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