作者：Yue-Hang Dong, Wen-Cai Lu, Xin Xu, Xin Zhao, K. M. Ho, and C. Z. Wang
关键字：genetic algorithm， Au-Si crystal structures ，density functional theory (DFT) calculations
论文来源：期刊
具体来源：Phys. Rev. B 95, 134109 – Published 18 April 2017
发表时间：2017年
We performed a global search for possible Au-Si crystal structures using a genetic algorithm (GA) combined with density functional theory (DFT) calculations. Two Au-Si structures, Au8Si8 and Au16Si8, were found to be energetically stable and have no imaginary frequencies by phonon calculations. The formation energies of all the studied structures gave a convex hull of the Au-Si system, showing that the most stable composition was Au?Si=1:1 and that the Si-rich structures were much less stable than the Au-rich ones.