Ag2S的晶体结构、能带结构、拓扑性质数据集

在凝聚态物理和材料科学中，新型节线拓扑半金属由于其独特的物理性质，吸引了极大关注，基于DFT的第一性原理计算的vasp计算软件详细研究了SOC和非SOC下Ag2S的能带结构、压缩应变下Ag2S的能带结构的变化。结合vasp和wannier90研究了Ag2S的表面态、费米弧，通过对称性分析构建k·p有效模型与DFT计算结果比对，对性质进行进一步分析。数据集大小约为500M。In the fields of condensed matter physics and materials science, novel nodal-line topological semimetals have garnered tremendous attention due to their unique physical properties. Using the Vienna Ab initio Simulation Package (VASP) for DFT-based first-principles calculations, we systematically investigated the electronic band structures of Ag₂S under both spin-orbit coupling (SOC) and non-spin-orbit coupling conditions, as well as the variations in its band structures under compressive strain. Combining VASP and Wannier90, we also studied the surface states and Fermi arcs of Ag₂S. Furthermore, we constructed a k·p effective model through symmetry analysis and compared it with the DFT calculation results to conduct further analysis of the material's properties. The total size of this dataset is approximately 500 MB.

搜集汇总

背景与挑战

背景概述

该数据集聚焦于Ag2S材料的物理性质，基于第一性原理计算研究了其晶体结构、能带结构（包括自旋轨道耦合和压缩应变影响）以及拓扑性质（如表面态和费米弧）。数据集包含约500MB的计算结果文件，适用于凝聚态物理和材料科学领域的研究，支持新型拓扑半金属的探索。