Structural, elastic, electronic, magnetic and vibrational properties of CuCoMnGa under pressure
- Central Research and Practice Laboratory (AHİLAB), AhiEvran University, 40100 Kırşehir (Turkey)
- Department of Physics, Faculty of Science, Gazi University, 06500 Ankara (Turkey)
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.
- OSTI ID:
- 22307928
- Journal Information:
- AIP Conference Proceedings, Vol. 1618, 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); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
Similar Records
Ab Initio Investigation on Electronic, Magnetic, Mechanical, and Thermodynamic Properties of AMO{sub 3} (A = Eu, M = Ga, In) Perovskites
Elastic anisotropy, vibrational, and thermodynamic properties of U{sub 2}Ti intermetallic compound with AlB{sub 2}-type structure under high pressure up to 100 GPa
Related Subjects
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