| 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
Places of action
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document
Ab initio study of properties of BaBiO<SUB>3</SUB> at high pressure
Abstract
BaBiO<SUB>3</SUB> is a mixed-valence perovskite which escapes metallic state by creating a Bi-O bond disproportionation or CDW pattern, resulting in a Peierls semiconductor with gap of nearly 1 eV at zero pressure. Evolution of structural and electronic properties at high pressure is, however, largely unknown. Pressure, it might be natural to expect, could reduce the bond-disproportionation and bring the system closer to metalicity or even superconductivity. We address this question by ab initio DFT methods based on GGA and hybrid functionals in combination with crystal structure prediction techniques based on genetic algorithms. We analyze the pressure evolution of bond disproportionation as well as other order parameters related to octahedra rotation for various phases in connection with corresponding evolution of the electronic structure. Results indicate that BaBiO<SUB>3</SUB> continues to resist metalization also under pressure, through structural phase transitions which sustain and in fact increase the diversity of length of Bi-O bonds for neighboring Bi ions, in agreement with preliminary high pressure resistivity data. <P />R.M. Slovak Research and Development Agency Contract APVV-15-0496, VEGA project No. 1-0904-15; E.T. ERC MODPHYSFRICT Advanced Grant No. 320796....