First principles investigations of Fe, Co, Ni in model honeycomb carbon networks
| hal.structure.identifier | Lebanese German University [LGU] | |
| dc.contributor.author | MATAR, Samir | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | ETOURNEAU, Jean | |
| dc.date.issued | 2019-01 | |
| dc.identifier.issn | 1293-2558 | |
| dc.description.abstractEn | The behaviors of ferromagnetic transition metals of the first period: Fe, Co and Ni are examined within density functional theory calculations in two dimensional carbon extended networks using model structure LiC6. Around geometry optimized structures, the energy-volume equations of states considering non magnetic and spin polarized configurations established ferromagnetic ground states with magnetizations –reduced with respect to the metals’– of 2 μB for FeC6 and 1 μB for CoC6 while no magnetic solution could be identified for NiC6. In the D6h point group of the P6/mmm space group lm decomposition of the d states results with increasing energy into doublet state E1g with d(x2-y2) and d(xy); singlet state A1g d(z2) and doublet state E2g d(xz) and d(yz) lying on EF and responsible of the onset of magnetic moments. This was mirrored via molecular orbital approach with a construct of Fe embedded between two extended carbon networks thus validating the model structure proposed for TC6 compounds. The 100% polarization in one spin channel allows proposing potential uses in spintronics applications. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | DFT | |
| dc.subject.en | Transition metals | |
| dc.subject.en | Carbon honeycomb layers | |
| dc.subject.en | Magnetism | |
| dc.subject.en | GGA+U | |
| dc.subject.en | Molecular orbitals | |
| dc.title.en | First principles investigations of Fe, Co, Ni in model honeycomb carbon networks | |
| dc.type | Article de revue | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Solid State Sciences | |
| bordeaux.page | 155-162 | |
| bordeaux.volume | 87 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-01974126 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-01974126v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Solid%20State%20Sciences&rft.date=2019-01&rft.volume=87&rft.spage=155-162&rft.epage=155-162&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=MATAR,%20Samir&ETOURNEAU,%20Jean&rft.genre=article |
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