First-Principle Study on Compensated Half Metallic Double Perovskite Compound B a 2 P r V O 6

Abstract

The first-principle study on double perovskite compound Ba2PrVO6 has been presented in this paper. By analysing band structures and integrated density of states, it is found that Ba2PrVO6 is ferromagnetic metallic within LSDA and compensated half metallic whithin LSDA + U. According to the total and partial density of states, the anti-ferromagnetism of Ba2PrVO6 is originated from the spin down state Pr 4+ (4f−2) and the spin up hybridized state between the partially filled t2g state of V and the partially filled triple-degeneration state 4f−1, 4f+1, 4f+3 of Pr. We have investigated the magnetic evaluation of Ba2PrVO6 through fixed spin moment calculations, and the results indicate that the compensated half-metallic state is the ground state. The thermodynamic properties of Ba2PrVO6 are also studied by employing the quasi-harmonic Debye model.