Huan-Huan Xie

First-principle study on some new spin-gapless semiconductors: The Zr-based quaternary Heusler alloys

Employing first-principle calculations, we have investigated electronic and magnetic properties of the Zr-based quaternary Heusler alloys: ZrCoVIn, ZrFeVGe, ZrCoFeP, ZrCoCrBe and ZrFeCrZ (Z = In and Ga). Our calculation results show that all the alloys are (or nearly) spin-gapless semiconductors. The Slater–Pauling behaviours of these alloys are discussed as well. The cohesion energy and formation energy of these alloys have also been discussed, and the results indicate the studied alloys are stable.

First-Principle Study on Compensated Half Metallic Double Perovskite Compound Ba2PrVO6

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.