AMoO<sub>4</sub> (A = Mg, Ni) molybdates: Phase stabilities, electronic structures and chemical bonding properties from first principles
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | LARGETEAU, Alain | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | DEMAZEAU, Gérard | |
| dc.date.issued | 2010 | |
| dc.identifier.issn | 1293-2558 | |
| dc.description.abstractEn | Stability of different phases of AMoO<sub>4</sub> (A = Mg, Ni) molybdates <i>versus</i> A–O bonding and the corresponding electronic structures are examined from first principles. The energy-volume equations of state for three forms (β, α, ω), characterized by decreasing volumes in the sequence of Mg and Ni molybdates are established. While NiMoO<sub>4</sub> is energy stabilized in the sequence β → α → ω, an opposite behavior is identified for the Mg molybdate. Charge analysis characterizing ionic Mg<sup>2+</sup> <i>versus</i> covalent Ni<sup>+1.2</sup> behaviors can explain the trend. Electronic band structure also shows large differences: MgMoO<sub>4</sub> is insulating with a 2 eV band gap while in a magnetic state, NiMoO<sub>4</sub> is a small gap (0.2 eV) semi-conductor. Chemical bonding properties show weak Mg and strong Ni bonding with oxygen, while identifying the Mo–O interaction as prevailing. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.title.en | AMoO<sub>4</sub> (A = Mg, Ni) molybdates: Phase stabilities, electronic structures and chemical bonding properties from first principles | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.solidstatesciences.2010.07.030 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Solid State Sciences | |
| bordeaux.page | 1779-1785 | |
| bordeaux.volume | 12 | |
| bordeaux.issue | 10 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00530392 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00530392v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Solid%20State%20Sciences&rft.date=2010&rft.volume=12&rft.issue=10&rft.spage=1779-1785&rft.epage=1779-1785&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=MATAR,%20Samir%20F.&LARGETEAU,%20Alain&DEMAZEAU,%20G%C3%A9rard&rft.genre=article |
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