First-principles calculations of electronic structure of Mg2X (X=Si, Sn,Pb)
In this paper, we built a 2*2*2 super-cell with 32 atoms per cell for each of magnesium alloys for studied the electronic structure of Mg2X (x=Si, Sn, Pb). The calculated results show that Mg2Si is an indirect semiconductor with the band gap of 0.227eV, the valence bands of Mg2Si are composed of Si 3p, Mg 2p, 3s, the conduction bands are mainly composes ofMg 2p, 3s as well as Si 3p. For Mg2Sn, its valence bands of are composed ofMg 2p 3s, Sn 5s 5p, and its conduction bands are mainly composes ofMg 2p, 3s as well as Sn 5s 5p. The major contribution to DOS of Mg and Pb are the 2p orbit of Mg and the 5d orbit of Pb, followed by the 3s orbit of Mg and the 6p orbit of Pb, the 6s orbit of Pb is the smallest one. To some extent, this work could take good effect in depthunderstanding of Mg2X in theory and guiding the experimental work of materials scientists.
first-principles Mg2X electronic structure optical properties
Kai Yan Hao-feng Zhao Ling Wang
Department of Physics, Nanjing University of Information Science and Technology, Nanjing 210044, China
国际会议
南京
英文
258-262
2010-05-08（万方平台首次上网日期，不代表论文的发表时间）