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Study on the electronic structures of Iridium-doped SmOFeAs under the strongly correlated electrons effects

Pan Min Huang Zheng Zhao Yong

Study on the electronic structures of Iridium-doped SmOFeAs under the strongly correlated electrons effects

Pan Min, Huang Zheng, Zhao Yong
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  • Received Date:  14 June 2013
  • Accepted Date:  11 August 2013
  • Published Online:  05 November 2013

Study on the electronic structures of Iridium-doped SmOFeAs under the strongly correlated electrons effects

  • 1. Superconductivity and New Energy R&D Center, Key Laboratory of Advanced Technology of Materials (Ministry of Education), Southwest Jiaotong University, Chengdu 610031, China;
  • 2. School of Materials Science and Engineering, University of New South Wales, Sydney 2052, NSW, Australia
Fund Project:  Project supported by the National Magnetic Confinement Fusion Science Program, China (Grant No. 2011GB112001), the Program of International S&T Cooperation (Grant No. 2013DFA51050), the Fundamental Research Funds for the Central Universities, China (Grant Nos. SWJTU12CX019, 2682013ZT16, SWJTU11ZT31, 2682013CX004), and the National Natural Science Foundation of China (Grant No. 51271155).

Abstract: Based on the consideration of strong correlation of electrons, we have used density functional theory generalized gradient approximation method SGGA+U to calculate SmFeAsO and Ir doping effects on the lattices and electronic properties. It is found that iridium doping at the Fe site enhances the interaction between FeAs and SmO layers and results in a modification of the FeAs4 tetrahedron. The electronic density of states (DOS) of SmOFe1-xIrxAs is studied by comparing the calculations with the X-ray photoemission spectroscopy experiments (XPS). It is revealed that the Fe 3d and As 4p hybridization orbits dominate the electric properties for SmOFe1-xIrxAs. Ir doping makes the five orbitals of Fe3d all filled. Superconductivity is sensitive to the peak position shifting away from Fermi level. Our VASP SGGA+U calculation provides a better agreement with the experimental results when we use an on-site coulomb energy of U on Fe 3d shell, which is sharply contrasted to the GGA process.

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