Multi-component perovskite-type oxides CaCu3V4−xMnxO12: Synthesis and electronic properties

• New multi-component oxides CaCu3V4−xMnxO12 have been synthesized.
• Crystal structure and grain sizes were obtained.
• Electronic and magnetic properties of CaCu3V3MnO12 and CaCu3V2Mn2O12 were examined.
• The role of on-site Coulomb interactions is discussed.

New multi-component perovskite-type oxides CaCu3V4−xMnxO12 with 0.5≤x≤2.0 have been synthesized at high pressures (P=8.0–9.0 GPa) and high temperatures (T=1000–1300 °C). Their crystal structure and grain sizes were evaluated by X-ray diffraction and scanning electron microscopy, respectively. Using ab initio calculations we studied the electronic and magnetic properties of CaCu3V3MnO12 and CaCu3V2Mn2O12 in comparison with CaCu3V4O12 and CaCu3Mn4O12. Within the GGA+U approximation, a phase transition from ferrimagnetic half-metal to ferrimagnetic semiconductor was predicted for CaCu3V4−xMnxO12 with increasing manganese concentration. The magnetic couplings for CuV and CuMn are antiferromagnetic, while MnMn, CuCu, and CuV are coupled ferromagnetically.