从第一性原理看IrGa和RhGa化合物电子能带色散的显著拓扑特征

Jean P. Alvarez, David Gordon, Jack Howard, Joshua Steier, K. Hettiarachchilage, N. Haldolaarachchige
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引用次数: 0

摘要

费米能级附近线性分散电子带的奇异行为意味着材料的高级物理性质。本文采用第一性原理计算方法,从头开始研究了IrGa和RhGa在有和没有自旋轨道相互作用的情况下的电子性质。线性分散带交叉,让人联想到拓扑半金属带结构,被确定在费米能量附近。这些包括i型和ii型狄拉克点和节线。通过对晶格沿x、y和z方向施加压缩和拉伸应力,研究了费米能级附近带结构的响应。
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Remarkable Topological Features of Electronic Band Dispersion of IrGa and RhGa Compounds from First Principles
Exotic behavior of linearly dispersed electronic bands near the Fermi level implies advanced physical properties in a material. In this paper, we present an ab initio study of the electronic properties of IrGa and RhGa, with and without spin-orbit interaction, using first-principles calculations. Linearly dispersed band crossings, reminiscent of topological semimetallic band structures, were identified near the Fermi energy. These include type-I and type-II Dirac points and nodal lines. By applying compressive and tensile stress to the lattice along x, y, and z, the response to the band structure near the Fermi level has been studied.
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