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

The first-principle study on double perovskite compound B a P r V O has been presented in this paper. By analysing band structures and integrated density of states, it is found that B a P r V O 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 B a P r V O is originated from the spin down state Pr (4 f ) and the spin up hybridized state between the partially filled t state of V and the partially filled triple-degeneration state 4 f , 4 f , 4 f of Pr. We have investigated the magnetic evaluation of B a P r V O through fixed spin moment calculations, and the results indicate that the compensated half-metallic state is the ground state. The thermodynamic properties of B a P r V O are also studied by employing the quasi-harmonic Debye model. [ABSTRACT FROM AUTHOR]