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

作     者：王宗国 杨小渝 覃绍京 王垂林 Zong-Guo Wang Xiao-Yu Yang Shao-Jing Qin Chui-Lin Wang

作者机构：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 

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

出 版 物：《Communications in Theoretical Physics》 (理论物理通讯（英文版）)

年 卷 期：2017年第67卷第7期

页      码：125-130页

摘      要：Electronic structures in two kinds of boron structures are investigated by the first-principle density functional theory(DFT) calculations. One structure is from theoretical prediction, and the other is from experimental investigation. 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 metallic character. No magnetic phenomenal is discovered from them. All the calculations are carried out by the first principles calculation through the Mat Cloud platform, which is developed by our research group.

主 题 词：第一性原理计算 平台 电子结构 性质 硼 单层 密度泛函理论 设计结构 

学科分类：081704[081704] 07[理学] 08[工学] 0817[工学-轻工类] 0703[理学-化学类] 0704[理学-天文学类] 070301[070301] 0702[理学-物理学类] 

核心收录：

D　O　I：10.1088/0253-6102/68/1/125

馆 藏 号：203237089...