Theoretical search for possible Au-Si crystal structures using a genetic algorithm

作     者：Yue-Hang Dong Wen-Cai Lu Xin Xu Xin Zhao K. M. Ho C. Z. Wang 

作者机构：Institute of Theoretical Chemistry Jilin University Changchun Jilin 130021 P. R. China School of Data Science and Software Engineering Qingdao University Qingdao Shandong 266071 P. R. China College of Physics and Laboratory of Fiber Materials and Modern Textile Growing Base for State Key Laboratory Qingdao University Qingdao Shandong 266071 P. R. China Ames Laboratory–U.S. DOE and Department of Physics and Astronomy Iowa State University Ames Iowa 50011 USA 

出 版 物：《Physical Review B》 (Phys. Rev. B)

年 卷 期：2017年第95卷第13期

页      面：134109-134109页

核心收录：

学科分类：07[理学] 0702[理学-物理学] 

基　　金：U.S. Department of Energy, USDOE Office of Science, SC Basic Energy Sciences, BES Iowa State University, ISU, (DE-AC02-07CH11358) Division of Materials Sciences and Engineering, DMSE National Natural Science Foundation of China, NSFC, (21273122) 

主　　题：Composition Crystal structure Crystal symmetry Phonons Density functional theory First-principles calculations 

摘      要：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.