The effect of Gd doping on the ground state electronic and magnetic properties of bulk CaMnO 3 : a DFT+U study

Abstract The ground state structural, electronic and magnetic properties of CaMnO 3 , Ca 0.875 Gd 0.125 MnO 3 and Ca 0.75 Gd 0.25 MnO 3 have been investigated by mean of spin polarized DFT+U calculations using plane waves and pseudopotential method, in order to understand the influence of Gd doping on the electronic and magnetic properties of CaMnO 3 material. CaMnO 3 is a G-type antiferromagnetic insulator; Ca 0.875 Gd 0.125 MnO 3 and Ca 0.75 Gd 0.25 MnO 3 stabilize in the orthorhombic pnma antiferromagnetic and ferromagnetic metallic respectively, in agreement with experimental results. As the doping concentration increases, the volume and magnetic moment of each manganese atom both increase. This observed change of behavior is due to the double exchange between Mn 4+ and Mn 3+ on the one hand and to the presence of the magnetic ion Gd 3+ , highlighting the sensitivity of CaMnO 3 material to the internal magnetic field, making it a potential candidate in magnetic tunneling junctions and magnetic field sensors.