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Affiliation(s)

1. Science and Technology on Surface Physics and Chemistry Laboratory, Jiangyou 621908, Sichuan, China 2. School of Nuclear Science and Technology, National Synchrotron Radiation Laboratory, University of Science and Technology of China, Hefei 230029, Anhui, China 3. Institute of Materials, China Academy of Engineering Physics, Jiangyou 621908, Sichuan, China

ABSTRACT

In this paper the electronic structure of AlB2-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 the f orbitals, and there exists strong hybridization between the Si-p and U-d orbitals in AlB2-type USi2. These calculations uncover that there exists similarities on the crystal structure and the electronic structure between AlB2-type USi2 and U3Si5. Present calculations provide a further insight on the U3Si5, a heavy-fermion system.

KEYWORDS

Electronic structure, heavy-fermion system, U-Si binary system.

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