First-Principle Study of Electronic Structures of Y-Doped Mg2Si


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The formation energy, structure relaxation and electronic structure of Mg2Si and Y-doped Mg2Si are investigated using first-principle calculations based the density functional theory. The general gradient approximation was used to treat the exchange and correlation potential. The calculated electronic structure shows that Mg2Si is a semiconductor with a direct gap of 0.27eV at G point. The preferential substitution site of Y inside Mg2Si is determined to be Mg. Y-doping makes the Si atoms around the impurity outward relaxation and increases the Seebeck coefficient, electrical conductivity and thermal conductivity of Mg2Si crystals simultaneously.



Edited by:

Enhou Han, Guanghong Lu and Xiaolin Shu




W. H. Fan et al., "First-Principle Study of Electronic Structures of Y-Doped Mg2Si", Materials Science Forum, Vol. 689, pp. 102-107, 2011

Online since:

June 2011




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