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| Home > Publications database > Ab-initio DFT＋ U study on the electronic correlation in multiferroic XY-antiferromagnetic Ba$_2$CoGe$_2$O$_7$ |
| Journal Article | FZJ-2024-05292 |
; ; ; ;
2024
North-Holland Publ. Co.
Amsterdam
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Please use a persistent id in citations: doi:10.1016/j.jmmm.2024.171955
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$_7$.
Keyword(s): Magnetic Materials (1st) ; Condensed Matter Physics (2nd) ; Magnetism (2nd)
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