MgNi2Bi4弹性和电子性质的第一性原理研究

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MgNi₂Bi₄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MgNi₂Bi₄材料的弹性和电子性质，结果显示块体MgNi₂Bi₄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MgNi₂Bi₄,进一步计算表明单层MgNi₂Bi₄仍为典型的金属材料.我们对MgNi₂Bi₄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.

First-principles study on the elastic and electronic properties of MgNi2Bi4

Bismuth-based compounds are of great interest due to their unique and important structural, physical, and chemical properties. Recently, a new layered material MgNi2Bi4 has been successfully synthesized in experiments, which is a Pauli paramagnetic metal. The weak interlayer interactions imply it may be a potential two-dimensional material. The elastic and electronic properties of the bulk and monolayer MgNi2Bi4 have been studied by first-principles calculation. It is found that bulk MgNi2Bi4 is a typical non-magnetic and ductile metal with complex Fermi surfaces. The small cleavage energy implies that the MgNi2Bi4 monolayer could be possibly obtained in experiments. The calculation indicates that the monolayer MgNi2Bi4 is also a metal. The calculation results and analysis have revealed the basic physical properties of MgNi2Bi4 and could be useful in future studies on this material.