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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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| 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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| Kočí, Jan | Prague |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Ali, M. A. |
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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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Parvin, F.
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Publications (4/4 displayed)
- 2016Structural, elastic, and electronic properties of newly discovered Li2PtSi3 superconductor: Effect of transition metalscitations
- 2014Zirconium metal-based MAX phases Zr2AC (A = Al, Si, P and S): A first-principles studycitations
- 2013New MAX Phase Superconductor Ti2GeC: A First-principles Studycitations
- 2010Superconductivity in Diamond-like BC3 Phasecitations
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article
Structural, elastic, and electronic properties of newly discovered Li2PtSi3 superconductor: Effect of transition metals
Abstract
A density functional study with a GGA-PBE exchange-correlation scheme has been carried out to predict the structural, elastic, and electronic properties of the newly discovered lithium silicide superconductor, Li<sub>2</sub>PtSi<sub>3</sub>, for the first time. All the theoretical results are compared with those found recently for isostructural Li<sub>2</sub>IrSi<sub>3</sub>. This study sheds light on the important effect of replacement of the transition metal element Ir with Pt, on different mechanical, electronic, and superconducting properties. The role of spin–orbit coupling on the electronic band structure is found to be insignificant for Li<sub>2</sub>PtSi<sub>3</sub>. The difference in superconducting transition temperatures of Li<sub>2</sub>PtSi<sub>3</sub> and Li<sub>2</sub>IrSi<sub>3</sub> arises primarily due to the difference in electronic energy density of states at the Fermi level. Somewhat reduced Debye temperature in Li<sub>2</sub>PtSi<sub>3</sub> plays a minor role. We have discussed the implications of the theoretical findings in details in this paper.