First-Principles Calculation for the Half Metallic Properties of La2NbMnO6.

La2VMnO6is measured to be insulating and ferrimagnetic experimentally. In this study, by substituting V with Nb, La2NbMnO6is investigated using the density functional theory. The calculated results indicate that La2NbMnO6is also ferrimagnetic and exhibits the half metallic properties due to the strong electron correlation of Mn. The valence states of Nb and Mn are assigned to be +4 and +2 in La2NbMnO6, respectively, which are different from V3+/Mn3+in La2VMnO6. [ABSTRACT FROM AUTHOR]