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Title: Structural, elastic, electronic, magnetic and vibrational properties of CuCoMnGa under pressure

First principles calculations for the structural, electronic, elastic and phonon properties of the cubic quaternary heusler alloy CuCoMnGa on pressure have been reported by density functional theory (DFT) within generalized gradient approximation (GGA). The calculated values of the elastic constants were used for estimations of the Debye temperatures, the bulk modulus, the shear modulus, the young modulus E, the poisson's ratio σ and the B/G ratio. The elastic constants satisfy all of the mechanical stability criteria. The electronic structures of the ferromagnetic configuration for CuCoMnGa have a metallic character. The estimated magnetic moment per formula unit is 3.76 μ{sub B}. The phonon dispersion is studied using the supercell approach, and the stable nature at 0.2 GPa pressure is observed.
Authors:
 [1] ;  [2]
  1. Central Research and Practice Laboratory (AHİLAB), AhiEvran University, 40100 Kırşehir (Turkey)
  2. Department of Physics, Faculty of Science, Gazi University, 06500 Ankara (Turkey)
Publication Date:
OSTI Identifier:
22307928
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1618; Journal Issue: 1; Conference: ICCMSE 2014: International conference on computational methods in science and engineering 2014, Athens (Greece), 4-7 Apr 2014; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; APPROXIMATIONS; COBALT ALLOYS; COPPER ALLOYS; CUBIC LATTICES; DEBYE TEMPERATURE; DENSITY FUNCTIONAL METHOD; ELASTICITY; ELECTRONIC STRUCTURE; GALLIUM ALLOYS; HEUSLER ALLOYS; MAGNETIC MOMENTS; MANGANESE ALLOYS; PHASE STABILITY; PHONONS; PRESSURE DEPENDENCE; SHEAR PROPERTIES; YOUNG MODULUS