First-principles study of the electronic and magnetic structures of the tetragonal and orthorhombic phases of Ca 3 Mn 2 O 7

  title={First-principles study of the electronic and magnetic structures of the tetragonal and orthorhombic phases of Ca 3 Mn 2 O 7},
  author={Samir F. Matar and Volker Eyert and A. Villesuzanne and mike whangbo},
  journal={Physical Review B},
On the basis of density functional theory electronic band structure calculations using the augmented spherical wave method, the electronic and magnetic properties of the orthorhombic and tetragonal phases of ${\mathrm{Ca}}_{3}{\mathrm{Mn}}_{2}{\mathrm{O}}_{7}$ were investigated and the spin exchange interactions of the orthorhombic phase were analyzed. Our calculations show that the magnetic insulating states are more stable than the nonmagnetic metallic state for both polymorphs of ${\mathrm… 
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