Electronic, Structural, and Magnetic Properties of the Double Perovskite Ba2MnMoO6 in Different Phases Using Hubbard Model

  • Reyhaneh Ebrahimi
  • Ali Mokhtari
  • Vishtasb Soleimanian
Original Paper
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Abstract

The aim of present work is ab initio study of the structural, electronic, and magnetic properties of double perovskite Ba2MnMoO6(BMMO) compound using both generalized gradient approximation (GGA) and Hubbard model (GGA+U) within the framework of density functional theory (DFT). Our calculated data are in good agreement with the available experimental and theoretical results. Detailed structural optimizations are performed for different phases and obtained that cubic anti-ferromagnetic (AFM) structure is the most stable structure. The GGA approach with spin-polarized calculations predicts BMMO to be a magnetic metal against the GGA + U that estimate a magnetic semiconductor behavior for this compound. The Mn atoms have major contribution to the magnetic behavior of this compound while Mo atoms have negligible role in this parameter.

Keywords

Ba2MnMoO6 Ab-initio Double perovskite Hubbard model 
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Notes

Acknowledgments

We acknowledge gratefully the support of the Shahrekord University for this research. The present work was done in the simulation laboratory of physics department under project number 161–349.

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Copyright information

© Springer Science+Business Media New York 2016

Authors and Affiliations

  • Reyhaneh Ebrahimi
    • 1
  • Ali Mokhtari
    • 1
  • Vishtasb Soleimanian
    • 1
  1. 1.Department of Physics, Faculty of SciencesShahrekord UniversityShahrekordIran

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