| People | Locations | Statistics |
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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Celiberti, Lorenzo
University of Vienna
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (6/6 displayed)
- 2024Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO3 (M = Ti-Ni) and La2CuO4
- 2024Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO3 (M = Ti-Ni) and La2CuO4citations
- 2024Orbital-overlap-driven hybridization in 3d-transition metal perovskite oxides LaMO3 (M = Ti-Ni) and La2CuO4citations
- 2024The Mott transition in the 5d1 compound Ba2NaOsO6: a DFT+DMFT study with PAW spinor projectorscitations
- 2023The Mott transition in the 5d$^1$ compound Ba$_2$NaOsO$_6:$ a DFT+DMFT study with PAW non-collinear projectors
- 2023Pb9Cu(PO4)6O is a charge-transfer semiconductorcitations
Places of action
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article
The Mott transition in the 5d$^1$ compound Ba$_2$NaOsO$_6:$ a DFT+DMFT study with PAW non-collinear projectors
Abstract
Spin-orbit coupling has been reported to be responsible for the insulating nature of the 5d$^1$ osmate double perovskite Ba$_2$NaOsO$_6$ (BNOO). However, whether spin-orbit coupling indeed drives the metal-to-insulator transition (MIT) in this compound is an open question. In this work we investigate the impact of relativistic effects on the electronic properties of BNOO via density functional theory plus dynamical mean-field theory calculations in the paramagnetic regime, where the insulating phase is experimentally observed. The correlated subspace is modeled with non-collinear projectors of the projector augumented wave method (PAW) employed in the Vienna Ab Initio Simulation Package (VASP), suitably interfaced with the TRIQS package. The inclusion of PAW non-collinear projectors in TRIQS enables the treatment of spin-orbit coupling effects fully ab-initio within the dynamical mean-field theory framework. In the present work, we show that spin-orbit coupling, although assisting the MIT in BNOO, is not the main driving force for its gapped spectra, placing this material in the Mott insulator regime. Relativistic effects primarily impact the correlated states' character, excitations, and magnetic ground-state properties.