期刊
JETP LETTERS
卷 88, 期 11, 页码 729-733出版社
MAIK NAUKA/INTERPERIODICA/SPRINGER
DOI: 10.1134/S0021364008230069
关键词
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资金
- Russian Foundation for Basic Research [RFFI-07-02-00041]
- Civil Research and Development Foundation [Y4-P-05-15]
- Dynasty Foundation [MK-1184.2007.2]
- Deutsche Forschungsgememschaft [SFB 484]
Constrained density functional theory scheme in Wannier functions formalism has been used to calculate Coulomb repulsion U and Hund's exchange J parameters for Fe-3d electrons in LaFeAsO. Results strongly depend on the basis set. When O-2p, As4p, and Fe-3d orbitals are included, computation results in U = 3-4 eV. With the basis set restricted to Fe-3d orbitals only, computation gives parameters corresponding to F-0 = 0.8 eV, J = 0.5 eV. Local Density Approximation combined with Dynamical Mean-Field Theory calculation with these parameters results in weakly correlated electronic structure.
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