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The Physics of Metals and Metallography

, Volume 116, Issue 4, pp 341–345 | Cite as

Relativistic first-principles study on spin and orbital magnetism of mattagamite (CoTe2)

  • Mahdi Afshar
  • Mohsen Sargolzaei
  • Amir H. A. Kordbacheh
Electrical and Magnetic Properties

Abstract

We have demonstrated electronic and magnetic properties of CoTe2 compound in the framework of relativistic density functional theory using generalized gradient approximation (GGA). The spin and orbital magnetic moments of Co and Te atoms were obtained using full-potential local orbitals band structure scheme. We have found a partially quenched orbital moment of 0.096μB for Co atom in the local spin density approximation. In order to improve the intrinsic deficiency of local density approximation for describing orbital magnetism, an orbital polarization correction was applied to CoTe2 and a significant orbital moment of 0.153μB was found for Co atom in this compound.

Keywords

orbital magnetism relativistic DFT paramagnetism 

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Copyright information

© Pleiades Publishing, Ltd. 2015

Authors and Affiliations

  • Mahdi Afshar
    • 1
  • Mohsen Sargolzaei
    • 2
  • Amir H. A. Kordbacheh
    • 1
  1. 1.Materials Simulation Laboratory, Department of PhysicsIran University of Science and TechnologyNarmakTehran, Iran
  2. 2.Department of ChemistryShahrood University of TechnologyShahroodIran

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