| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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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
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| Cite this article: |
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Ning-Ning Zu, Rui Li, Ya-Hui Zheng et al 2017 Chin. Phys. Lett. 34 107101 |
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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$_{6}$.
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Received: 11 April 2017
Published: 27 September 2017
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.-b
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(Electron density of states and band structure of crystalline solids)
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71.20.Be
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(Transition metals and alloys)
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72.25.Ba
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(Spin polarized transport in metals)
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| Fund: Supported by the Scientific Research Plan Projects of Heilongjiang Education Department under Grant No 135109311, the National Natural Science Foundation of China under Grant Nos 11404180 and 11405092, and the Natural Science Foundation of Heilongjiang Province under Grant Nos A2015010 and B201420. |
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