Effects of the vacancy and doping on the half-metallicity in La0.5Sr0.5MnO3

Abstract The structural, magnetic and electronic properties of the perfect and defective La 0.5 Sr 0.5 MnO 3 are investigated by performing the first-principle calculation. The negative value of formation energy implies the formation process of N atom substituting O atom in La 0.5 Sr 0.5 MnO 3 are exothermic, indicating this structure could stably exist. Both the perfect and defective La 0.5 Sr 0.5 MnO 3 are found to be half-metallic ferromagnets and potential in spintronic devices. For La 0.5 Sr 0.5 MnO 3 , the gap width of 2.902 eV is extremely wide. While the gap width decrease with existing the defect and the gap width decreases according to the order of the perfect, V O and D N . There are different mechanisms determining the band gaps of the perfect and defective La 0.5 Sr 0.5 MnO 3 .