MgNi_(2)Bi_(4)弹性和电子性质的第一性原理研究  

First-principles study on the elastic and electronic properties of MgNi_(2)Bi_(4)

作　　者：熊佳芬 桑冰梅 李庆芳[2] 万贤纲[1] 周健[3] XIONG Jia-Fen;SANG Bing-Mei;LI Qing-Fang;WAN Xian-Gang;ZHOU Jian(National Laboratory of Solid State Microstructures and School of Physics,Nanjing University,Nanjing 210093,China;Department of Physics,Nanjing University of Information Science&Technology,Nanjing 210044,China;National Laboratory of Solid State Microstructures and Department of Materials Science and Engineering,Nanjing University,Nanjing 210093,China)

机构地区：[1]南京大学固体微结构国家实验室与物理学院,南京210093 [2]南京信息工程大学物理学院,南京210044 [3]南京大学固体微结构国家实验室及材料科学与工程学院,南京210093

出　　处：《原子与分子物理学报》2022年第5期155-160,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(11974163,11890702,51721001)。

摘　　要：Bi基化合物因其奇异的结构和物化性质备受科研人员关注MgNi_(2)Bi_(4)是实验上合成的一种新型泡利顺磁性层状金属材料,弱的层间相互作用表明它可能是一种潜在的二维材料本文利用第一性原理计算研究了块体和单层MgNi_(2)Bi_(4)材料的弹性和电子性质,结果显示块体MgNi_(2)Bi_(4)是一种具有复杂费米面的非磁延展性金属.小的解离能表明在实验上可能可以制备得到单层MgNi_(2)Bi_(4),进一步计算表明单层MgNi_(2)Bi_(4)仍为典型的金属材料.我们对MgNi_(2)Bi_(4)材料弹性和电子结构的计算和分析有助于未来对该材料的进一步研究.Bismuth-based compounds are of great interest due to their unique and important structural,physical,and chemical properties.Recently,a new layered material MgNi_(2)Bi_(4)has been successfully synthesized in experiments,which is a Pauli paramagnetic metal.The weak interlayer interactions imply that it may be a potential two-dimensional material.The elastic and electronic properties of the bulk and monolayer MgNi_(2)Bi_(4)have been studied by first-principles calculation.It is found that bulk MgNi_(2)Bi_(4)is a typical non-magnetic and ductile metal with complex Fermi surfaces.The small cleavage energy implies that the MgNi_(2)Bi_(4)monolayer could be possibly obtained in experiments.The calculation indicates that the monolayer MgNi_(2)Bi_(4)is also a metal.The calculation results and analysis have revealed the basic physical properties of MgNi_(2)Bi_(4)and could be useful in future studies on this material.

关 键 词：第一性原理计算 MgNi_(2)Bi_(4) 弹性性质 电子性质 费米面 

分 类 号：O482[理学—固体物理]