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




[1] B.C. Sales, D. Mandrus, R.K. Williams, Science 272 (1996) 1325.

[2] Nikitin EN, Bazanov VG, Tarasov VI. Sov Phys Solid State 1962; 3: 2648.

[3] Noda Y, Kon H, Furukawa Y, Otsuka N, Nishida IA, Masumoto K. Mater Trans JIM 1992; 33: 845.

[4] Noda Y, Kon H, Furukawa Y, Otsuka N, Nishida IA, MasumotoK. Mater Trans JIM 1992; 33: 851.

[5] Zaitsev VK, Fedorov MI, Gurieva EA, Eremin IS, Kondtantinov PP, Samunin AYu, etal. Phys Rev B 2006; 74: 045207.

[6] Q.S. Meng ,W.H. Fan ,R.X. Chen ,Z.A. Munir J ALLOY COMPD, Volume 492, Issues 1-2, 4 March 2010, Pages 303-306.

[7] K. Hicks, M. Dresselahaus, Phys. Rev. B 56 (1998) 8871.

[8] Segall MD, Lindan PJD, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, et al. J Phys Condens Matter 2002; 14: 2717.

[9] John G. Barloek. Ludo F. Mondolfo. Materials Research and Advanced Techniques 1975. 66(10): 605~611.

[10] Yoji Imai, Akio Watanabe, Masakazt Mukaida. J. Alloys and Compounds. 2003, 358(1~2): 257~263.

[11] O.K. Anderson, Phys. Rev. B 12 (1975) 3060.

[12] D.Y. Chung, T. Hogan, P. Brazis, R.L. Melissa, C. Kannewurf, M. Bastea, C. Uher, M.G. Kanatzidis, Science 287 (2000) 1024.