高通量计算预测笼目金属材料

本数据集主要是利用高通量第一性原理计算预测新型三元准二维的笼目金属材料，并分析这些新材料的各种性质相关的信息。这些新结构来源为通过对钒基笼目超导体AV3Sb5的原型结构进行元素替换产生。数据来源是通过第一性原理计算软件VASP得出电子结构信息等，结合声子处理软件Phonopy分析声子信息，然后通过开源程序python可对导出的数据进行处理和绘制，获得材料的各种性质相关的图。数据集主要内容包括高通量计算过程中300余个结构的能带结构和100余个结构的声子谱等文件，分别放置于bandfigure和phononfigure两个文件夹。数据集主要面向拓扑电子材料预言与复合结构设计等研究，主要意义包括为实验新型拓扑超导材料的发现以及实现拓扑物态的量子调控打下基础，并为专项其他项目与课题提供理论指导。数据集的总量为120.7MB。This dataset is primarily utilized to predict novel ternary quasi-two-dimensional (quasi-2D) kagome metallic materials via high-throughput first-principles calculations, and to characterize the diverse properties of these newly predicted materials. These novel structures are generated through elemental substitution of the prototype structure of the vanadium-based kagome superconductor AV3Sb5. The data is derived from electronic structure information obtained using the first-principles calculation software VASP, and phonon information analyzed with the phonon processing package Phonopy. The exported raw data can be processed and visualized via the open-source Python program to produce plots related to various properties of the targeted materials. The core contents of the dataset include files such as band structures for more than 300 structures and phonon spectra for more than 100 structures generated during the high-throughput calculation workflow, which are separately stored in two folders named bandfigure and phononfigure. This dataset is mainly intended for research in areas such as topological electronic material prediction and composite structure design. Its key significance lies in laying a solid foundation for the experimental discovery of novel topological superconducting materials and the realization of quantum manipulation of topological states, as well as providing theoretical guidance for other specialized research projects and topics. The total size of this dataset is 120.7 MB.

搜集汇总

背景与挑战

背景概述

该数据集通过高通量第一性原理计算，预测了新型三元准二维笼目金属材料，并分析了其电子结构和声子谱等性质。数据包含300余个结构的能带和100余个结构的声子谱文件，总大小为120.7MB，旨在为拓扑超导材料发现和量子调控研究提供理论支持。