Abstract
•Elecron-doped double perovskite Ba2−xLaxCrMoO6 (x=0, 1, 2).•The symmetry of compounds decreased from cubic (Fm-3m) to tetragonal (I4/m).•Effect of La-doping on structural, electronic and magnetic properties.•Full-potential linear muffin-tin orbital (LMTO-PLW) is employed.•The ground state of Ba2−xLaxCrMoO6 (x=0, 1) is half-metallic ferrimagnetic.
The structural, electronic and magnetic properties of electron-doped double perovskite Ba2−xLaxCrMoO6 (x=0, 1, 2) have been investigated by means of full potential linear muffin-tin orbital within the atomic plane wave (LMTO-PLW) method. The calculations were performed using the correlated local-spin-density approximation (LSDA+U). It found that the symmetry decreases from cubic Fm-3m (x=0, 1) to tetragonal I4/m (x=2). The DOS results show that the ground states of Ba2−xLaxCrMoO6 are half-metallic–ferrimagnetic (HM–FIM) for (x=0, 1). The electrons occupy Mo (4d) in pdd-π coupling, Cr (t2g)↑–O (2pπ)–Mo (t2g)↓, have organized the HM–FIM states. In addition, with increasing of La3+ content the magnetic moment of Mo (4d) increases distinctly, and the injected electron occupies chiefly the Mo (4d)↓ bands. Electron-doping is found to be modified the order on Cr (3d)–Mo (4d) sites which cause a reduction of the total magnetic moment.