화학공학소재연구정보센터
Materials Chemistry and Physics, Vol.183, 588-594, 2016
Ferromagnetism and half metallicity induced by oxygen vacancies in the double perovskite BaSrNiWO6: DFT study
Using the spin polarized density functional theory (DFF) and exploring the Plane-Wave Self-Consistent Field (PWscf) code implemented in Quantum-ESPRESSO package, we investigate the effect of the Oxygen vacancies (V-o) and the Oxygen interstitial (O-i) on the double perovskite BaSrNiWO6. This deals with the magnetic ordering and the electronic structure in such a pure sample exhibiting the insulating anti ferromagnetic (AFM) state. This study shows that the presence of oxygen deficient defects converts the insulating to half metal with ferromagnetic or anti-ferromagnetic states. The magnetic ordering in BaSrNiWO6-delta depends on the position of the Oxygen vacancy in the unit cell. However, it has been shown that the Oxygen interstitial preserves the anti-ferromagnetic propriety. We have computed the formation energies of different positions of the Oxygen vacancy (V-o) and the Oxygen interstitial (O-i) in the BaSrNiWO6 compound. We showed that the formation of V-o is easier and vice versa for the O-i formation. The obtained results reveal(V-o) and the Oxygen interstitial (O-i) that the anti-ferromagnetic can be converted to ferromagnetic in the double perovskite BaSrNiWO6 induced by Oxygen vacancies Vo. (C) 2016 Elsevier B.V. All rights reserved.