First Principles Study of Half-Metallic and Magnetic Properties of V Doped MgSiN2 Chalcopyrite View Full Text


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Article Info

DATE

2013-05-22

AUTHORS

H. M. Huang, S. J. Luo, K. L. Yao

ABSTRACT

The electronic structure and magnetic properties of the V-doped magnesium silicon dinitride MgSiN2 semiconductor have been studied by employing the first-principles method based on the density functional theory. The results indicate V-doped MgSiN2 to be ferromagnetic for VMg (V substitutes Mg site) and VSi (V substitutes Si site). Calculated total magnetic moments are 3.0 μB for VMg and 1.0 μB for VSi per supercell, and the magnetic moment mainly arises from the V dopant. Density of states and band structures studies show half-metallicity for V-doped MgSiN2 together with the half-metallic gap 0.74 and 0.36 eV for VMg and VSi, respectively. More... »

PAGES

257-261

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s10948-013-2253-x

DOI

http://dx.doi.org/10.1007/s10948-013-2253-x

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1038835259


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