python scripts-unspin

Name: python scripts-unspin
Creator: Hu, Ming; Choudhary, Kamal; Wang, Fancy Qian; Liu, Yu; Hu, Jianjun
Published: 2022-02-14T00:00:00+08:00

Figshare2024-02-28 更新2026-04-08 收录

材料科学计算

VASP软件

数据链接：

https://springernature.figshare.com/articles/dataset/python_scripts-unspin/15132531/1 数据链接链接失效反馈

官方服务：

资源简介：

Python-language-based codes for converting the JSON file to the original CHG file generated by VASP of unspin materials

提供机构：

Hu, Ming; Choudhary, Kamal; Wang, Fancy Qian; Liu, Yu; Hu, Jianjun

创建时间：

2022-02-14

界面轨道杂化效应对磁电耦合影响的量化计算方法

电子学

材料科学计算

近些年来，谷电子学的兴起，为人们开启了信息存储的新大门。但长期以来，对于谷电子学的研究均基于材料内部的铁磁交换作用，这导致当下的谷电子学器件基本都需要外加磁场的调控。而事实上，外加磁场的方式，使得器件存在能耗高、器件体积过大等问题。为此寻找一种电场调控的谷电子学器件是十分有意义的。我们面向电控谷极化的方向，致力于解决下一代信息存储等问题，展开了相关研究。通过第一性原理计算，我们预测了MnPS3/C

国家基础学科公共科学数据中心250

Materials Data on Er2Fe4Si9 by Materials Project

晶体结构分析

材料科学计算

Er2Fe4Si9 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to three equivalent Fe and eight Si atoms. All Er–Fe bond lengths

DataCite Commons2021-02-05 更新100

Materials Data on CoNi2(PO4)2 by Materials Project

晶体结构分析

材料科学计算

CoNi2(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent

DataCite Commons2021-02-04 更新70

Materials Data on SrMg2 by Materials Project

晶体结构分析

材料科学计算

Mg2Sr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to eigh

DataCite Commons2021-02-04 更新110

Materials Data on V2Cd3O8 by Materials Project

晶体结构解析

材料科学计算

Cd3V2O8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO

DataCite Commons2021-02-04 更新80

python scripts-unspin

资源简介：

相关数据集