| 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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Varignon, Julien
General Electric (Finland)
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2024The decisive role of hybridized electronic states on the appearance of superconductivity in Ba1-xKxMO3 (X=Bi, Sb)citations
- 2023Scanning precession electron tomography (SPET) for structural analysis of thin films along their thicknesscitations
- 2022Strain tuning of Néel temperature in YCrO 3 epitaxial thin filmscitations
- 2021Dependence of band gaps in d-electron perovskite oxides on magnetism
- 2021Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulator
- 2019Electrically Switchable and Tunable Rashba-Type Spin Splitting in Covalent Perovskite Oxidescitations
- 2019Origin of band gaps in 3d perovskite oxidescitations
- 2018Toward efficient spin/charge conversion using topological insulator surface (Conference Presentation)
- 2017Chemical Strain Engineering of Magnetism in Oxide Thin Filmscitations
- 2017Control of the orbital ordering in manganite superlattices and impact on propertiescitations
- 2015Ferromagnetism induced by entangled charge and orbital orderings in ferroelectric titanate perovskitescitations
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document
Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulator
Abstract
Through CaH2 chemical reduction of a parent R3+Ni3+O3 perovskite form, superconductivity was recently achieved in Sr-doped NdNiO2 on SrTiO3 substrate. Using density functional theory (DFT) calculations, we find that stoichiometric NdNiO2 is significantly unstable with respect to decomposition into 1/2[Nd2O3 + NiO + Ni ] with exothermic decomposition energy of +176 meV/atom, a considerably higher instability than that for common ternary oxides. This poses the question if the stoichiometric NdNiO2 nickelate compound used extensively to model the electronic band structure of Ni-based oxide analog to cuprates and found to be metallic is the right model for this purpose. To examine this, we study via DFT the role of the common H impurity expected to be present in the process of chemical reduction needed to obtain NdNiO2. We find that H can be incorporated exothermically, i.e., spontaneously in NdNiO2, even from H2 gas. In the concentrated limit, such impurities can result in t he formation of a hydride compound NdNiO2H, which has significantly reduced instability relative to hydrogen-free NdNiO2. Interestingly, the hydrogenated form has a similar lattice constant as the pure form (leading to comparable XRD patterns), but unlike the metallic character of NdNiO2, the hydrogenated form is predicted to be a wide gap insulator thus, requiring doping to create a metallic or superconducting state, just like cuprates, but unlike unhydrogenated nickelates. While it is possible that hydrogen would be eventually desorbed, the calculation suggests that pristine NdNiO2 is hydrogen-stabilized. One must exercise caution with theories predicting new physics in pristine stoichiometric NdNiO2 as it might be an unrealizable compound. Experimental examination of the composition of real NdNiO2 superconductors and the effect of hydrogen on the superconductivity is called for.