A DFT+U study to report magnetic phase transition, electronic properties and half metallic ferromagnetism in palladium oxide using Hubbard method

Abstract

DFT + U study was carried out on the electronic properties of Palladium oxide (PdO) in the ground state to investigate half metallic ferromagnetism using Hubbard Model. A Full Potential Linearized Augmented Plane Wave (FP-LAPW) method is employed to investigate the electronic properties of PdO. Using Generalized Gradient Approximation (GGA) method, electronic properties such as density of states (DOS) and band structure plots have been plotted. A mixed phase transition between paramagnetic and ferromagnetic states has been observed to exist for this compound. Hybrid functional is used to compare the energy band gap and magnetic moments with that of PBE functional. In GGA method, DOS and band structure plots of PdO predict the metallic characteristics in both the spins, whereas in GGA + U method, half metallic ferromagnetism is predicted at the Hubbard potential (U = 5 eV and 6 eV).