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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
Metal hexaborides with Sc, Ti or Mn
Abstract
Comparison of well-determined single crystal data for stoichiometric, or near-stoichiometric, metal hexaborides con-firm previously identified lattice parameter trends using powder diffraction. Trends for both divalent and trivalent forms suggest that potential new forms for synthesis include Sc and Mn hexaborides. Density Functional Theory (DFT) calculations for KB6, CaB6, YB6, LaB6, boron octahedral clusters and Sc and Mn forms, show that the shapes of bonding orbitals are defined by the boron framework. Inclusion of metal into the boron framework induces a reduction in energy ranging from 1 eV to 6 eV increasing with ionic charge. For metals with d1 character, such a shift in energy brings a doubly degenerate band section along the G-M reciprocal space direction within the conduction bands tangential to the Fermi surface. ScB6 band structure and density of states calculations show directional and gap characteristics similar to those of YB6 and LaB6. These calculations for ScB6 suggest it may be possible to realize superconductivity in this compound if synthesized.