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

  • H. Rekab-Djabri
  • S. Louhibi-Fasla
  • S. Amari
  • S. Bahlouli
  • M. Elchikh
Regular Article
  • 8 Downloads

Abstract.

The structural and electronic properties of the ternary \(\rm{Cu}_{x}\rm{Ag}_{1-x}\rm{Cl}\) 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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Copyright information

© Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2017

Authors and Affiliations

  • H. Rekab-Djabri
    • 1
    • 2
  • S. Louhibi-Fasla
    • 1
  • S. Amari
    • 3
  • S. Bahlouli
    • 4
  • M. Elchikh
    • 4
  1. 1.Laboratoire de Micro et de Nanophysique LaMiN - ENP d’ORANEl M’NaouerAlgeria
  2. 2.Faculté de SNVSTUniversité AKLI Mohand-OulhadjBouiraAlgeria
  3. 3.Laboratoire de Modélisation et de Simulation en Sciences des MatériauxUniversité Djillali LiabèsSidi Bel-AbbesAlgeria
  4. 4.LPMF USTO-MB BP 1505 Oran El M’NaouerOranAlgeria

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