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Ab initio approach of the hydrogen insertion effect on the magnetic properties of YFe2
| hal.structure.identifier | Chimie métallurgique des terres rares [CMTR] | |
| dc.contributor.author | PAUL-BONCOUR, Valérie | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| dc.date.issued | 2004 | |
| dc.identifier.issn | 1098-0121 | |
| dc.description.abstractEn | Based on experimental crystallographic and magnetic results on the family of hydrides YFe2 Hx s0 , x ̄ 5d which point to a loss of magnetization for high H content, an assessment of the electronic, magnetic, and chemical bonding properties is provided within the local spin density functional theory using the augmented spherical wave method. The volume effect is analyzed for the hydrogen free alloy then with insertion of hydrogen. It is found to prevail up to ,3 H / fu with an increase of the magnetization due to enhanced localization of the Fes3dd orbitals. For xH ̆ 4 the chemical role of hydrogen becomes dominant over volume expansion effect and magnetization decreases; the absence of magnetic moments for YFe2 H 5 is explained based on prevailing Feu H bonding | |
| dc.language.iso | en | |
| dc.publisher | American Physical Society | |
| dc.subject.en | Iron yttrium hydride | |
| dc.subject.en | Crystal structure | |
| dc.subject.en | Property relationship | |
| dc.subject.en | Electron localization | |
| dc.subject.en | Fermi level | |
| dc.subject.en | Density of states | |
| dc.subject.en | Hydriding Magnetic hyperfine field | |
| dc.subject.en | Magnetization | |
| dc.subject.en | Spin polarization | |
| dc.title.en | Ab initio approach of the hydrogen insertion effect on the magnetic properties of YFe2 | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1103/PhysRevB.70.184435 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Physical Review B: Condensed Matter and Materials Physics (1998-2015) | |
| bordeaux.page | 184435 (8 p.) | |
| bordeaux.volume | 70 | |
| bordeaux.issue | 18 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-00156197 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-00156197v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Physical%20Review%20B:%20Condensed%20Matter%20and%20Materials%20Physics%20(1998-2015)&rft.date=2004&rft.volume=70&rft.issue=18&rft.spage=184435%20(8%20p.)&rft.epage=184435%20(8%20p.)&rft.eissn=1098-0121&rft.issn=1098-0121&rft.au=PAUL-BONCOUR,%20Val%C3%A9rie&MATAR,%20Samir%20F.&rft.genre=article |
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