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Structural and electronic properties of CuxAg1-xCl: First-principles study

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 Regular Article

 Published: 09 November 2017

Structural and electronic properties of

Cu

x

Ag

1-x

Cl: First-principles study

 H. Rekab-Djabri,  S. Louhibi-Fasla,  S. Amari,  S. Bahlouli &  M. Elchikh

The European Physical Journal Plus volume 132, Article number: 471 (2017) Cite this article

44 Accesses  2 Citations  Metricsdetails

Abstract.

The structural and electronic properties of the ternary

Cu

x

Ag

1−x

Cl

CuxAg1−xCl alloy are investigated using a recent version of the full potential linear muffin-tin orbitals method (FPLMTO) based on the density functional theory, within both the local density

approximation (LDA) and the generalized gradient approximation (GGA). The lattice constants, bulk modulus and band gap were calculated as a function of copper molar fraction x in rock salt (B1) and zincblende (B3) structures. These parameters were found to depend non-linearly on alloy concentration Cu, except for the lattice parameter which follows Vegard’s law. Our results predict the rock salt phase as the ground state for this ternary system.

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