Investigation of structural and elastic properties of monoclinic Ba_2P_7X (X = Cl, Br, I) Zintl Salts compounds

Investigation of structural and elastic properties of monoclinic Ba_2P_7X (X = Cl, Br, I) Zintl Salts compounds

Structural and elastic properties of Ba_2P_7X (X = Cl, Br, I) (Barium Phosphide Halides) Zintl compounds have been investigated using the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT) within the generalized gradient approximation (GGA-PBESOL). The calculated...

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Bibliographic Details
Main Authors: M. Radjai, D. Maouche, N. Guechi, S. Cheddadi, Z. Kechidi
Format: Article
Language:English
Published: Institute for Condensed Matter Physics 2019-09-01
Series:Condensed Matter Physics
Subjects:
Zintl compound
P7-3 clusters
elastic moduli
ab initio calculations
Online Access:https://doi.org/10.5488/CMP.22.33702

Internet

https://doi.org/10.5488/CMP.22.33702

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