NDLI: A Comparative DFT and DFT+U Study on Magnetism in Nickel-Doped Wurtzite AlN

Content Provider	Springer Nature Link
Author	González García, A. López Pérez, W. Barragán Yani, D. González Hernández, R.
Copyright Year	2015
Abstract	GGA and GGA+U formalisms have been implemented to comparatively study the electronic and magnetic properties of the Ni-doped AlN wurtzite semiconductor within density functional theory. Electronic structure calculations have been performed for ferromagnetic and antiferromagnetic states of Ni$_{ x }$Al$_{1−x }$N (x = 0.056 and 0.0625) by GGA and GGA+U schemes. It has been found that the GGA+U method increases the repulsion of the impurity bands in the gap of semiconductors. The magnetic moment of the atom impurity in Ni$_{ x }$Al$_{1−x }$N (x = 0.056 and 0.0625) is higher than those of the anions bonded to it for both GGA and GGA+U. Ni (N) contributions to the magnetic moment of Ni$_{ x }$Al$_{1−x }$N (x = 0.056 and 0.0625) decrease (increase) in NiN$_{4}$ tetrahedron when using GGA+U. A magnetic moment per Ni atom of about 2.10 μB is predicted in Ni$_{ x }$Al$_{1−x }$N for x = 0.056 with GGA approach for the most stable system. However, it was found that the ground state nature for Ni$_{ x }$Al$_{1−x }$N (x = 0.056 and 0.625) changes from ferromagnetic to antiferromagnetic with the GGA+U approach for the Ni-Ni closest configuration. On the contrary, for the Ni-Ni farthest configuration both GGA and GGA+U formalisms predict a ferromagnetic ground state for Ni$_{ x }$Al$_{1−x }$N (x = 0.056 and 0.0625). For intermediate Ni-Ni distances, both GGA and GGA+U schemes present almost the same energy differences and the same ferromagnetic ground state. The ferromagnetic ground state originates from the strong hybridization between Ni-d and N-p states. Additionally, it was found that the GGA+U formalism increases the magnetic moment per Ni atom for all Ni$_{ x }$Al$_{1−x }$N (x = 0.056) ferromagnetic states.
Starting Page	3185
Ending Page	3192
Page Count	8
File Format	PDF
ISSN	15571939
Journal	Journal of Superconductivity and Novel Magnetism
Volume Number	28
Issue Number	11
e-ISSN	15571947
Language	English
Publisher	Springer US
Publisher Date	2015-08-07
Publisher Place	New York
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Diluted magnetic semiconductor Density-functional calculations AlN Transition metals Strongly Correlated Systems, Superconductivity Magnetism, Magnetic Materials Condensed Matter Physics Characterization and Evaluation of Materials
Content Type	Text
Resource Type	Article
Subject	Electronic, Optical and Magnetic Materials Condensed Matter Physics

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