% IMPORTANT: The following is UTF-8 encoded.  This means that in the presence
% of non-ASCII characters, it will not work with BibTeX 0.99 or older.
% Instead, you should use an up-to-date BibTeX implementation like “bibtex8” or
% “biber”.

@ARTICLE{Yekta:892600,
      author       = {Yekta, Y. and Hadipour, H. and Sasioglu, Ersoy and
                      Friedrich, Christoph and Jafari, S. A. and Blügel, S. and
                      Mertig, I.},
      title        = {{S}trength of effective {C}oulomb interaction in
                      two-dimensional transition-metal halides {M} {X} 2 and {M}
                      {X} 3 ( {M} = {T}i , {V}, {C}r, {M}n, {F}e, {C}o, {N}i; {X}
                      = {C}l , {B}r, {I})},
      journal      = {Physical review materials},
      volume       = {5},
      number       = {3},
      issn         = {2475-9953},
      address      = {College Park, MD},
      publisher    = {APS},
      reportid     = {FZJ-2021-02190},
      pages        = {034001},
      year         = {2021},
      abstract     = {We calculate the strength of the effective on-site Coulomb
                      interaction (Hubbard U) in two-dimensional transition-metal
                      (TM) dihalides MX2 and trihalides MX3 (M=Ti, V, Cr, Mn, Fe,
                      Co, Ni; X=Cl, Br, I) from first principles using the
                      constrained random-phase approximation. The correlated
                      subspaces are formed from t2g or eg bands at the Fermi
                      energy. Elimination of the efficient screening taking place
                      in these narrow bands gives rise to sizable interaction
                      parameters U between the localized t2g (eg) electrons. Due
                      to this large Coulomb interaction, we find U/W>1 (with the
                      bandwidth W) in most TM halides, making them strongly
                      correlated materials. Among the metallic TM halides in the
                      paramagnetic state, the correlation strength U/W reaches a
                      maximum in NiX2 and CrX3 with values much larger than the
                      corresponding values in elementary TMs and other TM
                      compounds. Based on the Stoner model and the calculated U
                      and J values, we discuss the tendency of the electron spins
                      to order ferromagnetically.},
      cin          = {IAS-1 / PGI-1 / JARA-FIT / JARA-HPC},
      ddc          = {530},
      cid          = {I:(DE-Juel1)IAS-1-20090406 / I:(DE-Juel1)PGI-1-20110106 /
                      $I:(DE-82)080009_20140620$ / $I:(DE-82)080012_20140620$},
      pnm          = {521 - Quantum Materials (POF4-521)},
      pid          = {G:(DE-HGF)POF4-521},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000627661800001},
      doi          = {10.1103/PhysRevMaterials.5.034001},
      url          = {https://juser.fz-juelich.de/record/892600},
}