Journal of Electronic Materials

, Volume 48, Issue 2, pp 1164–1173 | Cite as

Ab Initio Investigations of the Structural, Electronic, Magnetic, and Thermoelectric Properties of CoFeCuZ (Z = Al, As, Ga, In, Pb, Sb, Si, Sn) Quaternary Heusler Alloys

  • Raad Haleoot
  • Bothina Hamad


The structural, electronic, magnetic, and thermoelectric properties of CoFeCuZ (Z = Al, As, Ga, In, Pb, Sb, Si, Sn) quaternary Heusler alloys were investigated using density functional theory. The calculated formation energies confirmed that these alloys are thermodynamically stable. The CoFeCuPb alloy is predicted to be a half-metallic ferromagnet under the equilibrium lattice constant with a spin-down band gap and a total magnetic moment of 0.303 eV and 4.0μB, respectively. However, the other alloys are either metallic for Z = Al, As or nearly half-metallic for Z = Ga, In, Sb, Si, Sn. It was found that CoFeCuPb is half-metallic under uniform pressure that ranges from −12.75 GPa to 8.46 GPa with an optimum band gap at the equilibrium lattice constant. The total magnetic moment of CoFeCuPb was robust under pressure that ranges between −6.3 GPa and 13.89 GPa. The thermoelectric properties are also investigated for CoFeCuPb alloy using classical transport theory. Under an equilibrium lattice constant, high power factors of 159.5 × 1014 μWcm−1 K−2 s−1 and 69.5 × 1014 μWcm−1 K−2 s−1 are obtained at 800 K and 300 K, respectively.


CoFeCuZ Heusler compounds half-metallic electronic properties thermoelectric properties ab initio calculations 


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Conflict of interest

The authors declare that they have no conflict of interest.

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Copyright information

© The Minerals, Metals & Materials Society 2018

Authors and Affiliations

  1. 1.Microelectronics and Photonics Graduate ProgramUniversity of ArkansasFayettevilleUSA
  2. 2.Department of Physics at the College of EducationUniversity of MustansiriyahBaghdadIraq
  3. 3.Department of PhysicsUniversity of ArkansasFayettevilleUSA
  4. 4.Physics DepartmentThe University of JordanAmmanJordan

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