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    ISSN : 2328-9791
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Tight binding model for magneto-crystalline anisotropy in MnBi
     
 
K. V. Shanavas, Ph.D.
Oak Ridge National Laboratory
Materials Science and Technology Division, ORNL, Oak Ridge, Tennessee 37831-6056, USA.

kavungalvees@ornl.gov

With the help of density functional theory based first-principles calculations and a tight-binding model Hamiltonian we studied the origin of magnetic properties in the ferromagnet MnBi. The model Hamiltonian show that direct electron hopping within the nearest and next nearest Bi-p orbitals are responsible for the large band dispersions. The Mn-d bands are fairly narrow with band widths < 2 eV. A Stoner model with spin-orbit coupling leads to the observed negative MAE with this Hamiltonian.

 
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