colabfit/linear_magnetic_coefficient_in_Cr2O3_JPCM2024

该数据集包含了用于计算铬酸铬（Cr2O3）材料线性磁电系数α的输入数据。这些数据通过密度泛函理论（DFT）计算在0K时单一反铁磁畴对外加平面电场的磁响应，以及通过重新分析之前发表的球形中子偏振数据来确定室温下在沿晶体对称轴方向组合的电场和磁场退火产生的反铁磁畴。数据集适用于Elk、Vasp和Quantum Espresso软件，并包含了165种独特的分子配置和1650个原子，涉及的元素有铬（Cr）和氧（O）。

This dataset contains input data for calculating the linear magnetoelectric coefficient α in chromia (Cr2O3) material. The data are used for calculating the magnetic response of a single antiferromagnetic domain to an applied in-plane electric field at 0 K using density functional theory (DFT), as well as for reanalyzing previously published spherical neutron polarimetry data to determine the antiferromagnetic domain produced by annealing in combined electric and magnetic fields at room temperature. The dataset is applicable for Elk, Vasp, and Quantum Espresso software, and includes 165 unique molecular configurations and 1650 atoms, involving the elements chromium (Cr) and oxygen (O).