Ab initio studies on the electronic structure of CeSi5 |
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Authors: | Xiao-Ping WeiJian-Bo Deng Ge-Yong MaoShi-Bin Chu Xian-Ru Hu |
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Institution: | Department of Physics, LanZhou University, Lanzhou 730000, People''s Republic of China |
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Abstract: | We investigated the electronic properties of CeSi5 by band structure calculation based on the density functional theory within LDA, LDA+U, and fully relativistic schemes. The calculated band structure scheme shows that the spin-orbit coupling splits the Ce 4f states into three manifolds. When the on-site Coulomb potential is added to the Ce-derived 4f orbitals, the degeneracy between the f orbitals would be lifted and they are split into lower Hubbard bands and upper Hubbard bands. It was found that quasiparticle mass enhancement inferred by comparing γ to the density of states (DOS) at the Fermi level indicates the effective mass of CeSi5 is enhanced with the fully relativistic results. |
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Keywords: | CeSi5 Electronic structure FPLO |
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