Home > Publications database > Ab-initio DFT＋ U study on the electronic correlation in multiferroic XY-antiferromagnetic Ba$_2$CoGe$_2$O$_7$ > print

001     1030419
005     20250313202504.0
024 7 _ |a 10.1016/j.jmmm.2024.171955
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024 7 _ |a 0304-8853
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024 7 _ |a 1873-4766
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024 7 _ |a WOS:001221007700001
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037 _ _ |a FZJ-2024-05292
041 _ _ |a English
082 _ _ |a 530
100 1 _ |a Dutta, Rajesh
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245 _ _ |a Ab-initio DFT＋ U study on the electronic correlation in multiferroic XY-antiferromagnetic Ba$_2$CoGe$_2$O$_7$
260 _ _ |a Amsterdam
|c 2024
|b North-Holland Publ. Co.
336 7 _ |a article
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500 _ _ |a Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).
520 _ _ |a 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$_7$.
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700 1 _ |a Thoma, Henrik
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700 1 _ |a Sazonov, Andrew
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773 _ _ |a 10.1016/j.jmmm.2024.171955
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