Eur. Phys. J. Plus (2017) 132: 471
https://doi.org/10.1140/epjp/i2017-11733-0

Regular Article

Structural and electronic properties of Cu_xAg_1-xCl: First-principles study

¹ Laboratoire de Micro et de Nanophysique LaMiN - ENP d’ORAN, BP 1523, 31000, El M’Naouer, Algeria
² Faculté de SNVST, Université AKLI Mohand-Oulhadj, Bouira, Algeria
³ Laboratoire de Modélisation et de Simulation en Sciences des Matériaux, Université Djillali Liabès, Sidi Bel-Abbes, Algeria
⁴ LPMF USTO-MB BP 1505 Oran El M’Naouer, 31000, Oran, Algeria

^* e-mail: fasbenplast@yahoo.fr

Received: 22 March 2016
Accepted: 2 October 2017
Published online: 9 November 2017

Abstract

The structural and electronic properties of the ternary 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.