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 Ca3Mn2O7 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 non-magnetic metallic state for both polymorphs of Ca3Mn2O7,
the orthorhombic phase is more stable than the tetragonal phase, and the ground
state of the orthorhombic phase is antiferromagnetic. The total energies
calculated for the three spin states of the orthorhombic phase of Ca3Mn2O7 led
to estimates of the spin exchange interactions Jnn = -3.36 meV and Jnnn = -0.06
meV. The accuracy of these estimates were tested by calculating the Curie-Weiss
temperature within the mean-field approximation.Comment: 11 pages, 7 figure