Properties of Single-Layer Boron Sheets: First-Principle Study through MatCloud Platform  

作　　者：Zong-Guo Wang Xiao-Yu Yang Shao-Jing Qin Chui-Lin Wang 王宗国;杨小渝;覃绍京;王垂林(Computer Network Information Center, Chinese Academy of Sciences;University of Chinese Academy of Sciences;State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences;China Center of Advanced Science and Technology)

机构地区：[1]Computer Network Information Center, Chinese Academy of Sciences, Beijing 100190, China [2]University of Chinese Academy of Sciences, Beijing 100049, China [3]State Key Laboratory of Theoretical Physics, Institute of Theoretical Physics, Chinese Academy of Sciences, Beijing 100190, China [4]China Center of Advanced Science and Technology, P.O. Box 8730, Beijing 100190, China

出　　处：《Communications in Theoretical Physics》2017年第7期125-130,共6页理论物理通讯（英文版）

基　　金：Supported by National Natural Science Foundation of China under Grant No.11547177

摘　　要：Electronic structures in two kinds of boron structures are investigated by the first-principle density func- tional theory （DFT） calculations. One structure is from theoretical prediction, and the other is from experimental in- vestigation. Binding energy calculations suggest that the boron structure designed from theory is more stable than that made by experiment. Elastic constants calculations show that both structures are mechanically stable. The electronic structure results show that the theoretical designed structure exhibits semi-metal behavior, while the other structure exhibits metMlic character. No magnetic phenomenal is discovered from them. All the calculations are carried out by the first principles calculation through the MatC1oud platform, which is developed by our research group.

关 键 词：first principles Boron monolayer structure electronic properties MatCloud 

分 类 号：O613.81[理学—无机化学]