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First principles investigations of the electronic structure and chemical bonding of U3Si2C2 - A uranium silicide-carbide with the rare [SiC] unit
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Institut für Anorganische und Analytische Chemie | |
| dc.contributor.author | PÖTTGEN, Rainer | |
| dc.date.issued | 2012 | |
| dc.identifier.issn | 0009-2614 | |
| dc.description.abstractEn | The electronic structure of U3Si2C2, with the rare [SiC] unit is examined from ab initio with an assessment of the properties of chemical bonding. We show that plain GGA fails describing the experimental lattice parameters and the electronic structure. A better agreement with experiment (crystal determination and magnetic properties) is obtained with the GGA + U method and U = 4 eV. The energy-volume equation of state and the set of elastic constants are obtained showing incompressibility along the c-axis with U-C-Si alignment and a brittle material. Bonding of U1 and U2 selectively with Si and C and Si-C bonds are remarkable. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Electronic structure | |
| dc.subject.en | Inorganic compounds | |
| dc.subject.en | Chemical bonding | |
| dc.title.en | First principles investigations of the electronic structure and chemical bonding of U3Si2C2 - A uranium silicide-carbide with the rare [SiC] unit | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.cplett.2012.09.014 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Chemical Physics Letters | |
| bordeaux.page | 88-93 | |
| bordeaux.volume | 550 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00745725 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00745725v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Chemical%20Physics%20Letters&rft.date=2012&rft.volume=550&rft.spage=88-93&rft.epage=88-93&rft.eissn=0009-2614&rft.issn=0009-2614&rft.au=MATAR,%20Samir%20F.&P%C3%96TTGEN,%20Rainer&rft.genre=article |
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