Intermetallic hydrides: A review with ab initio aspects
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| dc.date.issued | 2010 | |
| dc.identifier.issn | 0079-6786 | |
| dc.description.abstractEn | The review aims to provide a coverage of different classes of intermetallic systems, which have the ability of absorbing hydrogen in different amounts, like binary and ternary Laves phases and Haucke-type intermetallics. Such intermetallic hydrides are attractive for applied research as potential candidates for on-board vehicular use (engines, batteries, etc.). Focus is made here on the fundamental features regarding the physical and chemical properties obtained from the first-principles e ab initio, for a better understanding of the role played by inserted hydrogen. Beside establishing the equation of state, the binding energetics, the electronic band structure, the magneto-volume effects, the hyperfine field etc., we endeavor answering the relevant question raised by solid state chemistry: “where are the electrons?”. This is approached through different schemes calling for a description of the chemical bonding, of the electron localization as well as the charge density mappings and the numerical Bader charge analysis scaling the iono-covalence of hydrogen within the lattice. For the sake of a complete scope we extend the studies to characteristics regarding the valence state changes in cerium based hydrided phases and the magnetism (spin-only, spin-orbit coupling, magnetic order of the ground state) in hydrogen modified ternary uranium intermetallics. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.title.en | Intermetallic hydrides: A review with ab initio aspects | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.progsolidstchem.2010.08.003 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Progress in Solid State Chemistry | |
| bordeaux.page | 1-37 | |
| bordeaux.volume | 38 | |
| bordeaux.issue | 1-4 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00547538 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00547538v1 | |
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