Yang, XY (reprint author), Chinese Acad Sci, Comp Network Informat Ctr, Beijing 100190, Peoples R China.
; Yang, XY (reprint author), Univ Chinese Acad Sci, Beijing 100049, Peoples R China.
文章类型:
Article
英文摘要:
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 MatCloud platform, which is developed by our research group.
Wang, ZG,Yang, XY,Qin, SJ,et al. Properties of Single-Layer Boron Sheets: First-Principle Study through MatCloud Platform[J]. COMMUNICATIONS IN THEORETICAL PHYSICS,2017,68(1):125-130.
