In silico CrNF, a half-metallic ferromagnetic nitride-fluoride mimicking CrO2
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| dc.date.issued | 2014 | |
| dc.identifier.issn | 0304-8853 | |
| dc.description.abstractEn | Isoelectronic with CrO2, CrNF is proposed in silico based on rutile derived structures with DFT computations. The ground state structure defined from cohesive energies is of MgUO4-type, characterized by short covalent Cr-N and long ionic Cr-F distances. Like CrO2 it is a half-metallic ferromagnet with M=2 μB/FU integer magnetization with reduced band gap at minority spins. Major difference of magnetic response to pressure characterizes CrNF as a soft ferromagnet versus hard magnetic CrO2. The chemical bonding properties point to prevailing covalent Cr-N versus ionic Cr-F bonding. Different synthesis routes are examined. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.jmmm.2014.05.017 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Journal of Magnetism and Magnetic Materials | |
| bordeaux.page | 105-110 | |
| bordeaux.volume | 368 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-01015113 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| dc.title.it | In silico CrNF, a half-metallic ferromagnetic nitride-fluoride mimicking CrO2 | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-01015113v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal%20of%20Magnetism%20and%20Magnetic%20Materials&rft.date=2014&rft.volume=368&rft.spage=105-110&rft.epage=105-110&rft.eissn=0304-8853&rft.issn=0304-8853&rft.au=MATAR,%20Samir%20F.&rft.genre=article |
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