Investigation of YIG’s Active Site Using Density Functional Theory

Wan Fahmin Faiz Wan Ali; Maslinda Kamarudin; Norazharuddin Shah Abdullah; Zainal Arifin Ahmad

doi:10.4028/www.scientific.net/MSF.888.76

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HomeMaterials Science ForumMaterials Science Forum Vol. 888Investigation of YIG’s Active Site Using Density...

Investigation of YIG’s Active Site Using Density Functional Theory

Abstract:

Numerous materials characteristic including yttrium iron garnet (YIG) are directly dependent on its crystal structure; phase diversity. However, only a few examination of energy and its mechanism at atomistic scales was reported. In this article, a density functional theory (DFT) based calculations have been carried out to study electronic properties of cubic Y₃Fe₅O₁₂ (YIG) at its known active sites; (0,0,4), (2,2,4) and (2,2,4). The density of state (DOS) these sites were presented at-19 eV to-14 eV for lower valance band and-6 eV to 0 for upper valance band. Both (0,0,4) and (0,2,4) planes shows highest possibility of cation substitution since the energy substitution are the lowest (~40 KeV). (2,2,4) plane composed of O-O interaction in which would contribute to the oxygen vacancy.

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Periodical:

Materials Science Forum (Volume 888)

Pages:

76-80

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.888.76

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Online since:

March 2017

Authors:

Wan Fahmin Faiz Wan Ali, Maslinda Kamarudin, Norazharuddin Shah Abdullah, Zainal Arifin Ahmad*

Keywords:

CASTEP, Density Functional Theory, Density of State, First Principle, YIG

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