| 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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Brandbyge, Mads
Technical University of Denmark
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (17/17 displayed)
- 2024Electron-vacancy scattering in SrNbO3 and SrTiO3
- 2024Electron-vacancy scattering in SrNbO 3 and SrTiO 3 :A density functional theory study with nonequilibrium Green's functions
- 2024Electromigration Forces on Atoms on Graphene Nanoribbons: The Role of Adsorbate-Surface Bonding
- 2023Manipulation of magnetization and spin transport in hydrogenated graphene with THz pulses
- 2023Octahedral distortions in SrNbO3citations
- 2022Unveiling the Multiradical Character of the Biphenylene Network and Its Anisotropic Charge Transportcitations
- 2022Unveiling the multiradical character of the biphenylene network and its anisotropic charge transportcitations
- 2021Surface states and related quantum interference in ab initio electron transportcitations
- 2020QuantumATK: an integrated platform of electronic and atomic-scale modelling tools
- 2020QuantumATK: An integrated platform of electronic and atomic-scale modelling toolscitations
- 2017Grain boundary-induced variability of charge transport in hydrogenated polycrystalline graphenecitations
- 2016Semiconductor band alignment from first principles: a new nonequilibrium Green's function method applied to the CZTSe/CdS interface for photovoltaicscitations
- 2016General atomistic approach for modeling metal-semiconductor interfaces using density functional theory and nonequilibrium Green's functioncitations
- 2010Scattering cross section of metal catalyst atoms in silicon nanowirescitations
- 2009Electronic properties of graphene antidot latticescitations
- 2008Ab initio study of spin-dependent transport in carbon nanotubes with iron and vanadium adatomscitations
- 2007Inelastic transport theory from first principles: Methodology and application to nanoscale devicescitations
Places of action
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article
Octahedral distortions in SrNbO3
Abstract
Strontium niobate has triggered a lot of interest as a transparent conductor and as a possible realization of a correlated Dirac semimetal. Using the lattice parameters as a tunable knob, the energy landscape of octahedral tilting was mapped using density functional theory calculations. We find that biaxial compressive strain induces tilting around the out-of-plane axis, while tensile strain induces tilting around the two in-plane axes. The two competing distorted structures for compressive strain show semi-Dirac dispersions above the Fermi level in their electronic structure. Our density functional theory calculations combined with dynamical mean field theory reveal that dynamical correlations downshift these semi-Dirac-like cones towards the Fermi energy. More generally, our study reveals that the competition between the <i>in-phase</i> and <i>out-of-phase</i> tilting in SrNbO<sub>3</sub> provides a new degree of freedom that allows for tuning the thermoelectric and optical properties. We show how the tilt angle and mode are reflected in the behavior of the Seebeck coefficient and the plasma frequency due to changes in the band structure.