Crystal and chemical anisotropy effects in AE2Zn2N2, (AE = Ca, Sr, Ba) from ab initio
| 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 | ETOURNEAU, Jean | |
| hal.structure.identifier | Faculté des Sciences et de Génie Informatique | |
| dc.contributor.author | OUAINI, Naïm | |
| dc.date.issued | 2015 | |
| dc.identifier.issn | 1293-2558 | |
| dc.description.abstractEn | Crystal 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.iso | en | |
| dc.publisher | Elsevier | |
| dc.title.en | Crystal and chemical anisotropy effects in AE2Zn2N2, (AE = Ca, Sr, Ba) from ab initio | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1016/j.solidstatesciences.2014.11.005 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Solid State Sciences | |
| bordeaux.page | 10-14 | |
| bordeaux.volume | 39 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-01101316 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-01101316v1 | |
| bordeaux.COinS | ctx_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 |
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