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Dimorphic HT- and LT-TbTiGe: Electronic and magnetic structures and 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 | CHEVALIER, Bernard | |
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | ETOURNEAU, Jean | |
| dc.date.issued | 2016 | |
| dc.identifier.issn | 0304-8853 | |
| dc.description.abstractEn | TbTiGe intermetallic compound is characterized by temperature dimorphism with different but related crystal structures with ferromagnetic high temperature (HT) form versus antiferromagnetic low temperature (LT) form. Such different structure properties and magnetic behaviors have been addressed based on DFT computations of cohesive energies, charge transfers, mechanical and chemical properties of the two structures. This is particularly illustrated by harder and less ductile LT-form with stronger Ti–Ge bond and larger charge transfer from Tb and Ti on one hand and Ge on the other hand. | |
| dc.language.iso | en | |
| dc.publisher | Elsevier | |
| dc.subject.en | Intermetallic compounds | |
| dc.subject.en | Dimorphism | |
| dc.subject.en | Magnetic orders | |
| dc.subject.en | DFT | |
| dc.subject.en | PAW–GGA | |
| dc.subject.en | Elastic constants | |
| dc.subject.en | Chemical bonding | |
| dc.title.en | Dimorphic HT- and LT-TbTiGe: Electronic and magnetic structures and bonding properties from first principles | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.jmmm.2015.08.077 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Journal of Magnetism and Magnetic Materials | |
| bordeaux.page | 275-280 | |
| bordeaux.volume | 397 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-01199292 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-01199292v1 | |
| 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=2016&rft.volume=397&rft.spage=275-280&rft.epage=275-280&rft.eissn=0304-8853&rft.issn=0304-8853&rft.au=MATAR,%20Samir%20F&CHEVALIER,%20Bernard&ETOURNEAU,%20Jean&rft.genre=article |
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