| 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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Ceresoli, Davide
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (13/13 displayed)
- 2024Weyl semimetallic phase in high pressure CrSb 2 and structural compression studies of its high pressure polymorphs
- 2024Weyl semimetallic phase in high pressure CrSb$_2$ and structural compression studies of its high pressure polymorphs
- 2024Weyl semimetallic phase in high pressure CrSb2 and structural compression studies of its high pressure polymorphs
- 2023Elucidating the superexchange mechanisms in magnetic coordination polymer [Co(HCOO) 2 (H2O) 2 ] ∞ through chemical bonding analysiscitations
- 2022Anharmonic motion and aspherical nuclear probability density functions in cesium halidescitations
- 2021Electronic Polarizability Induced Cooper-like Pairing and Energy Gap in High-Tc superconductors
- 2021High pressure structure studies of three SrGeO3 polymorphs – Amorphization under pressurecitations
- 2020First-principles evaluation of the secondary electron yield γN from polyethylene surfacecitations
- 2018Magnetic Moments and Electron Transport through Chromium-Based Antiferromagnetic Nanojunctionscitations
- 2017High-pressure phase diagram, structural transitions, and persistent non-metallicity of BaBiO$_3$: theory and experiment
- 2017Ab initio study of properties of BaBiO<SUB>3</SUB> at high pressure
- 2008Pressure-induced insulator-metal and structural transitions of BaBiO<SUB>3</SUB> from first principles LDA+U
- 2004Non-melting and self-wetting of alkali halide surfaces at high temperatures
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document
Pressure-induced insulator-metal and structural transitions of BaBiO<SUB>3</SUB> from first principles LDA+U
Abstract
At zero pressure and temperature BaBiO<SUB>3</SUB> is an insulator with a structural dimerization, equivalent to a static valence disproportionation of the two Bi ions per cell from 4+ to 3+/5+. Under pressure one would expect an insulator-metal transition and the eventual disappearance of the dimerization. Moreover, the metallic phase should be superconducting, in analogy the metal doped Ba<SUB>1-x</SUB>K<SUB>x</SUB>BiO<SUB>3</SUB> compounds. To date, there are no accurate ab initio predictions under pressure, essentially because LDA or GGA fail to stabilize an insulating phase with the correct distortion and electronic gap. We carried out first principles LDA+U calculations by determining the effective Hubbard U self-consistently at every pressure, and found that the presence of U is mandatory for a correct description of the zero-pressure state. Upon increasing pressure, we found an insulator to metal transition at ∼ 20 GPa. By further increasing the pressure, we predict the appearance of a superconducting phase, characterized by quantum melting of the weakly dimerized CDW lattice. The dimerization tendency and superconductivity are expected to weaken only at much higher pressures, presently under investigation....