% 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{Dutta:1030419,
      author       = {Dutta, Rajesh},
      othercontributors = {Thoma, Henrik and Sazonov, Andrew and Meven, Martin and
                          Hutanu, Vladimir},
      title        = {{A}b-initio {DFT}＋ {U} study on the electronic
                      correlation in multiferroic {XY}-antiferromagnetic
                      {B}a$_2${C}o{G}e$_2${O}$_7$},
      journal      = {Journal of magnetism and magnetic materials},
      volume       = {596},
      issn         = {0304-8853},
      address      = {Amsterdam},
      publisher    = {North-Holland Publ. Co.},
      reportid     = {FZJ-2024-05292},
      pages        = {171955 -},
      year         = {2024},
      note         = {Published by Elsevier B.V. This is an open access article
                      under the CC BY license
                      (http://creativecommons.org/licenses/by/4.0/).},
      abstract     = {Ab-initio density functional theory (DFT)+U has been used
                      to study the spin-resolved electronic band structure and the
                      partial density of states of the multiferroic
                      XY-antiferromagnetic Ba$_2$CoGe$_2$O$_7$. Using the
                      constrained random-phase approximation (cRPA) method, the
                      value of Hubbard U and Hund’s coupling 𝐽H has been
                      determined and plugged into the further dynamical mean field
                      theory (DMFT) calculations. The strong metalligand
                      hybridization between Co-3d and O-2p orbitals in the CoO$_4$
                      tetrahedron has been demonstrated via DFT and DFT+DMFT
                      calculations. The calculated indirect band gap in the
                      antiferromagnetic state without and with U (=5 eV)
                      correction is found to be 0.67 and 2.71 eV, respectively.
                      The highest calculated ordered magnetic moment of 2.7
                      𝜇𝐵/Co$^{2+}$ is close to the reported experimental
                      value. The presented DFT calculations based on the different
                      orbital models brings the underlying strong electronic
                      correlation in the Ba$_2$CoGe$_2$O$_7$.},
      cin          = {JCNS-FRM-II / JARA-FIT / JCNS-2 / JCNS-4 / MLZ},
      ddc          = {530},
      cid          = {I:(DE-Juel1)JCNS-FRM-II-20110218 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)JCNS-2-20110106 /
                      I:(DE-Juel1)JCNS-4-20201012 / I:(DE-588b)4597118-3},
      pnm          = {632 - Materials – Quantum, Complex and Functional
                      Materials (POF4-632)},
      pid          = {G:(DE-HGF)POF4-632},
      experiment   = {EXP:(DE-MLZ)POLI-HEIDI-20140101 /
                      EXP:(DE-MLZ)HEIDI-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:001221007700001},
      doi          = {10.1016/j.jmmm.2024.171955},
      url          = {https://juser.fz-juelich.de/record/1030419},
}