Mostrar el registro sencillo del ítem

hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorETOURNEAU, Jean
hal.structure.identifierFaculté des Sciences et de Génie Informatique
dc.contributor.authorOUAINI, Naïm
dc.date.issued2015
dc.identifier.issn1293-2558
dc.description.abstractEnCrystal and chemical anisotropy effects in AE 2 ZnN 2 , (AE = Ca, Sr, Ba) from ab initio. Abstract: In the tetragonal ternary nitrides AE 2 ZnN 2 (AE = Ca, Sr, Ba), Zn has a rare linear coordination with nitrogen (N–Zn–N) along the c axis and N is located in an AE 5 Zn–like octahedron. Such features lead to original anisotropic crystal and chemical bond effects addressed herein with DFT-GGA based methods accounting for the cohesive energies, the energy volume equations of state EOS, the elastic constants and the properties of chemical bonding. Along AE = Ca, Sr, Ba an increasing overall compressibility under hydrostatic pressure is inferred from the respective EOS's, but the elastic constants C ij exhibit highly anisotropic features with large magnitudes of C 33 along the tetragonal c axis versus smaller C 11 = C 22 along a, b. Decreasing C 33 -C 11 along the title compounds signals decreasing anisotropy. The three ternaries are calculated as small gap insulators in agreement with experimental results of conductivity. The chemical bonding characterizes strong Zn-N bonds versus weaker AE–N thus reflecting the crystal anisotropy. 2
dc.language.isoen
dc.publisherElsevier
dc.title.enCrystal and chemical anisotropy effects in AE2Zn2N2, (AE = Ca, Sr, Ba) from ab initio
dc.typeArticle de revue
dc.identifier.doi10.1016/j.solidstatesciences.2014.11.005
dc.subject.halChimie/Matériaux
bordeaux.journalSolid State Sciences
bordeaux.page10-14
bordeaux.volume39
bordeaux.peerReviewedoui
hal.identifierhal-01101316
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-01101316v1
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Solid%20State%20Sciences&rft.date=2015&rft.volume=39&rft.spage=10-14&rft.epage=10-14&rft.eissn=1293-2558&rft.issn=1293-2558&rft.au=MATAR,%20Samir%20F.&ETOURNEAU,%20Jean&OUAINI,%20Na%C3%AFm&rft.genre=article


Archivos en el ítem

ArchivosTamañoFormatoVer

No hay archivos asociados a este ítem.

Este ítem aparece en la(s) siguiente(s) colección(ones)

Mostrar el registro sencillo del ítem