Journal article
Ab-initio DFT plus U study on the electronic correlation in multiferroic XY-antiferromagnetic Ba2CoGe2O7
Journal of magnetism and magnetic materials, v 596, 171955
15 Apr 2024
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 Ba2CoGe2O7. 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 CoO4 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 mu B/Co2+ 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 Ba2CoGe2O7.
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Details
- Title
- Ab-initio DFT plus U study on the electronic correlation in multiferroic XY-antiferromagnetic Ba2CoGe2O7
- Creators
- Rajesh Dutta - RWTH Aachen University
- Publication Details
- Journal of magnetism and magnetic materials, v 596, 171955
- Publisher
- Elsevier
- Number of pages
- 7
- Grant note
- RWTH Aachen University, Germany
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:001221007700001
- Scopus ID
- 2-s2.0-85187802243
- Other Identifier
- 991022004619404721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Materials Science, Multidisciplinary
- Physics, Condensed Matter