Electronic Structure of AIB2-type U-Si Binary Intermetallic Compounds by Hybrid Density Functional Calculations

In this paper the electronic structure of A1B2-type USi2 has been explored using DFT, DFT＋U and hybrid functional （HSE） methods. It reveals that c/a has great effect on the electronic structure, particularly theforbitals, and there exists strong hybridization between the Si-p and U-d orbitals in A1B2-type USi2. These calculations uncover that there exists similarities on the crystal structure and the electronic structure between AIB2-type USi2 and UaSis. Present calculations provide a further insight on the U3Si5, a heavy-fermion system.