Abstract
The La doped Cr-based double perovskite Ba2–xLaxCrMO6, where M = Mo, Nb and (x = 0, 1 and 2), have been studied by employing full potential linear muffin-tin orbital (FP-LMTO) within the atomic plane wave (PLW) method. Effects of La-doping on structural, electronic and magnetic properties of Ba2–xLaxCrMO6 have been studied within the correlated local-spin-density approximation (LSDA + U) method. The crystal structure of Ba2–xLaxCrMO6 decreases from cubic Fm-3m (x = 0, 1) to tetragonal I4/m (x = 2). The La-doping favors the reduction of Cr3+ and M5+ which plays a vital role in determining the electronic and magnetic properties. The results show that all Ba2–xLaxCrMO6 compounds are half-metallic-ferrimagnetic, except Ba2CrNbO6 (x = 0), which is a ferromagnetic-insulator. With increasing x content the magnetic moment of Mo and Nb distinctly increases and the doped electrons occupy chiefly the 4d↓ orbitals.
The total density of states for the doped double perovskite Ba2–xLaxCrMoO6 (x = 0, 1 and 2). [Display omitted]
•La-doped double perovskites Ba2-xLaxCrMO6 (M = Mo, Nb) have been studied.•Full-potential linear muffin-tin orbital (LMTO-PLW) have been employed.•The symmetry of La-doped compounds decreases from cubic to tetragonal I4/m.•Ba2-xLaxCrMoO6 is a half-metallic-ferrimagnetic.•Ba2-xLaxCrNbO6 is a ferromagnetic-insulator.