Nature of magnetic and electronic structure of double perovskite A2FeMoO6

The nature of magnetic and electronic structure in double perovskite structure A(2)FCMoO(6) (A = Sr, a, Ca) was calculated using the local spin density approximation (LSDA) and the LSDA+U Coulomb interaction method of density functional theory. The result shows that Sr2FCMoO6 is magnetic metallic material, whereas Ba2FeMoO6 and Ca2FeMoO6 are half-metallic materials. Fe has great effect on the magnetic property of double perovskite structure A(2)FeMoO(6) materials. Because of the orbit hybridization and polarization between the metal element and 0 element, the Mo element has magnetic properties. The static magnetic moment of double perovskite structure A(2)FeMoO(6) materials, the value of the magnetic moment of these A(2)FeMoO(6) for (A = Ca, Sr, Ba) are 3.626 43 mu(B), 2.678 64 mu(B), 3.706 17 mu(B), respectively. The magnetic moment of Fe element in the crystal cell are, 3.626 43 mu(B), 2.678 64 mu(B), 3.706 17 mu(B). And the energy of crystal cells are -28 540.561 907Ry, -24 268.037 272Ry, -44 106.187 179Ry. These values are in agreement with the experiment values.