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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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Talbot, Peter
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (10/10 displayed)
- 2020Spectroscopic Evidence of Surface Li-Depletion of Lithium Transition-Metal Phosphatescitations
- 2019Re-evaluation of experimental measurements for the validation of electronic band structure calculations for LiFePO4 and FePO4citations
- 2018Cerebral Serotonin Transporter Measurements with [11C]DASB: A Review on Acquisition and Preprocessing across 21 PET Centrescitations
- 2018A complete and accurate description of superconductivity of AlB2-type structures from phonon dispersion calculationscitations
- 2018Identification of superconductivity mechanisms and prediction of new materials using Density Functional Theory (DFT) calculationscitations
- 2017Computational prediction and experimental confirmation of rhombohedral structures in Bi1.5CdM1.5O7 (M = Nb, Ta) pyrochlorescitations
- 2017Phonon dispersion anomalies and superconductivity in metal substituted MgB2citations
- 2014Comparison of functionals for metal Hexaboride band structure calculationscitations
- 2014Coherent phonon decay and the boron isotope effect for MgB2citations
- 2013Metal hexaborides with Sc, Ti or Mncitations
Places of action
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article
Identification of superconductivity mechanisms and prediction of new materials using Density Functional Theory (DFT) calculations
Abstract
Superconductivity at room temperature or higher is considered a fundamentally viable goal, which may bring significant benefits to society, if achieved. However, methods to predict and design new superconductors remain largely empirical, without extensive guidance from computational quantum chemistry techniques, such as Density Functional Theory (DFT). This paper presents our progress, using DFT, towards a predictive tool for superconductivity from knowledge of the crystal structure. Excellent correlations between predicted and experimentally determined values have been demonstrated for MgB<sub>2</sub> under a wide range of external conditions, including isotopic forms, metal substitutions, pressure and temperature effects. Model ideas have recently been shown to work equally well for hydrogen sulphide (H<sub>3</sub>S), which is the current record holder for the highest T<sub>c</sub> (at 200K), albeit requiring very high pressures (~160 GPa). Consistent patterns across families of superconductors, as determined from DFT calculations, are emerging that suggest a method to predict T<sub>c</sub> seems possible.