The First-Principle Study of the Electronic Structure, Ferromagnetic and Thermoelectric Properties of Spinel Alloy FeAl2O4 Using mBJ Functional Approach

  • M. Yaseen
  • Q. Mahmood
  • Shahid M. Ramay
  • I. Ali
  • M. Y. Naz
  • Asif Mahmood
Original Paper


In this research work, the modified Becke and Johnson potential has been used to realize the actual electronic states and band gap properties of FeAl2O4. Ferromagnetism is illustrated in terms of John-Teller energy and exchange energies involved in the system due to electron spin. Moreover, the exchange constants also support the ferromagnetism in the studied compound. The reduction of the magnetic moment of Fe from its free space value and the shifting of the magnetic moment to nonmagnetic sites are the consequence of strong magnetization. In the end, the electrical conductivity and Seebeck coefficient incorporated to give a high value of the power factor and thermal efficiency for energy renewable devices.


Density functional theory Magnetic spinel oxides Thermal conductivity Energy renewable devices 



The authors would like to extend their sincere appreciation to the Deanship of Scientific Research at King Saud University for funding research grant no. RG1435-004. M. Yaseen is also thankful to Higher Education Commission (HEC), Pakistan for funding this work (Grant No. 6410/Punjab/NRPU/R&D/HEC/2016 and Grant No. 21-261/SRGP/R&D/HEC/2014).


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© Springer Science+Business Media, LLC 2017

Authors and Affiliations

  1. 1.Department of PhysicsUniversity of AgricultureFaisalabadPakistan
  2. 2.Materials Growth and Simulation Laboratory, Department of PhysicsUniversity of the PunjabLahorePakistan
  3. 3.Physics and Astronomy Department, College of ScienceKing Saud UniversityRiyadhSaudi Arabia
  4. 4.Chemical Engineering Department, College of EngineeringKing Saud UniversityRiyadhSaudi Arabia

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