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

. The structural and electronic properties of the ternary Cu x Ag 1 - x 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 grad...

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Bibliographic Details
Published in:European physical journal plus 2017-11, Vol.132 (11), p.471, Article 471
Main Authors: Rekab-Djabri, H., Louhibi-Fasla, S., Amari, S., Bahlouli, S., Elchikh, M.
Format: Article
Language:English
Subjects:
Alloys
Applied and Technical Physics
Approximation
Atomic
Bulk modulus
Complex Systems
Condensed Matter Physics
Copper
Density functional theory
Energy
First principles
Lattice parameters
Mathematical analysis
Mathematical and Computational Physics
Molecular
Optical and Plasma Physics
Physics
Physics and Astronomy
Regular Article
Rocks
Ternary systems
Theoretical
Zincblende
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Summary:. The structural and electronic properties of the ternary Cu x Ag 1 - x 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 ( B 1) and zincblende ( B 3) 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.
ISSN:2190-5444
2190-5444
DOI:10.1140/epjp/i2017-11733-0