For authors
Submission status

Archive (English)
   Volumes 61-80
   Volumes 41-60
   Volumes 21-40
   Volumes 1-20
   Volumes 81-92
      Volume 92
      Volume 91
      Volume 90
      Volume 89
      Volume 88
      Volume 87
      Volume 86
      Volume 85
      Volume 84
      Volume 83
      Volume 82
      Volume 81
VOLUME 88 | ISSUE 11 | PAGE 844
Density-functional calculation of the Coulomb repulsion and correlation strength in superconducting LaFeAsO
PACS: 71.45.Gm, 74.25.Jb
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, As-4p, and Fe-3d orbitals are included, computation results in U=3\div4 eV. With the basis set restricted to Fe-3d orbitals only, computation gives parameters corresponding to F0=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.