First-Principles Calculation for the Half Metallic Properties of La$_{2}$NbMnO$_{6}$
Ning-Ning Zu** , Rui Li, Ya-Hui Zheng, Lin Chen
Department of Physics, College of Science, Qiqihar University, Qiqihar 161006
Abstract ：La$_{2}$VMnO$_{6}$ is measured to be insulating and ferrimagnetic experimentally. In this study, by substituting V with Nb, La$_{2}$NbMnO$_{6}$ is investigated using the density functional theory. The calculated results indicate that La$_{2}$NbMnO$_{6}$ is 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 La$_{2}$NbMnO$_{6}$, respectively, which are different from V$^{3+}$/Mn$^{3+}$ in La$_{2}$VMnO$_{6}$.
收稿日期: 2017-04-11
出版日期: 2017-09-27
:
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
71.20.-b
(Electron density of states and band structure of crystalline solids)
71.20.Be
(Transition metals and alloys)
72.25.Ba
(Spin polarized transport in metals)
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2017, Vol. 34 
