First-principle study on compensated half metallic double perovskite compound $Ba_2PrVO_6$

TL;DR

This study uses first-principles calculations to analyze the electronic and magnetic properties of Ba$_2$PrVO$_6$, revealing its compensated half-metallic nature and thermodynamic stability.

Contribution

It provides the first detailed theoretical investigation of Ba$_2$PrVO$_6$, identifying its magnetic ground state and thermodynamic properties using LSDA+U and quasi-harmonic Debye model.

Findings

Ba$_2$PrVO$_6$ is ferromagnetic metallic within LSDA.

It is a compensated half-metal within LSDA+U.

The ground state is a compensated half-metallic state.

Abstract

The first-principle study on double perovskite compound Ba$_2$PrVO$_6$ has been presented in this paper. By analysing band structures and integrated density of states, it is found that Ba$_2$PrVO$_6$ 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 Ba$_2$PrVO$_6$ is originated from the spin down state Pr$^{4+}$ ($4f_{-2}$) and the spin up hybridized state between the partially filled $t_{2g}$ 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 Ba$_2$PrVO$_6$ through fixed spin moment calculations, and the results indicate that the compensated half-metallic state is the ground state. The thermodynamic properties of Ba$_2$PrVO$_6$ are also studied by employing the quasi-harmonic Debye model.