Crystal and chemical anisotropy effects in AE2Zn2N2, (AE = Ca, Sr, Ba) from ab initio - Institut de chimie de la matière condensée de Bordeaux Accéder directement au contenu
Article Dans Une Revue Solid State Sciences Année : 2015

Crystal and chemical anisotropy effects in AE2Zn2N2, (AE = Ca, Sr, Ba) from ab initio

Résumé

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

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Matériaux
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hal-01101316 , version 1 (08-01-2015)

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Samir F. Matar, Jean Etourneau, Naïm Ouaini. Crystal and chemical anisotropy effects in AE2Zn2N2, (AE = Ca, Sr, Ba) from ab initio. Solid State Sciences, 2015, 39, pp.10-14. ⟨10.1016/j.solidstatesciences.2014.11.005⟩. ⟨hal-01101316⟩
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