financially supported by the National Natural Science Foundation of China (No. 51104070);the Special Funds for Postgraduate Student Innovation Program of Jiangxi University of Science and Technology (No. YC2012-X07);the Special Funds for Postgraduate Student Innovation Program of Jiangxi province (No. YC2013-S183)
The band structure, density of states, Mulliken populations, and frontier orbital of spodumene crystal were calculated using the first-principles method based on the density functional theory(DFT) and further analyz...