| 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
Electron-vacancy scattering in SrNbO3 and SrTiO3
Abstract
Oxygen vacancies are often attributed to changes in the electronic transport for perovskite oxide materials (ABO<sub>3</sub>). Here, we use density functional theory coupled with nonequilibrium Green's functions to systematically investigate the influence of O vacancies and also <i>A</i>- and <i>B</i>-site vacancies, on the electronic transport as characterized by a scattering cross section. We consider SrNbO<sub>3</sub> and <i>n</i>-type SrTiO<sub>3</sub> and contrast results for bulk and thin film (slab) geometries. By varying the electron doping in SrTiO<sub>3</sub> we get insight into how the electron-vacancy scattering varies for different experimental conditions. We observe a significant increase in the scattering cross section (in units of square-lattice parameter <i>a</i><sup>2</sup>) from ≈0.5-2.5<i>a</i><sup>2</sup> per vacancy in SrNbO<sub>3</sub> and heavily doped SrTiO<sub>3</sub> to more than 9<i>a</i><sup>2</sup> in SrTiO<sub>3</sub> with 0.02 free carriers per unit cell. Furthermore, the scattering strength of O vacancies is enhanced in TiO<sub>2</sub> terminated surfaces by a factor of more than 6 in lowly doped SrTiO<sub>3</sub> compared to other locations in slabs and bulk systems. Interestingly, we also find that Sr vacancies go from being negligible scattering centers in SrNbO<sub>3</sub> and heavily doped SrTiO<sub>3</sub>, to having a large scattering cross section in weakly doped SrTiO<sub>3</sub>. We therefore conclude that the electron-vacancy scattering in these systems is sensitive to the combination of electron concentration and vacancy location.