EuPdGe3磁性与电子结构的第一性原理计算

为了探究EuPdGe3晶体材料的基态性质和磁晶易轴方向，本文采用基于密度泛函理论的VASP软件包计算研究了EuPdGe3材料的磁性与电子结构。计算结果表明EuPdGe3基态磁构型为A型反铁磁，磁晶易轴方向沿c轴方向。通过对EuPdGe3晶体的电子结构和实空间结构分析，得出了Ge2 4p电子态与Eu 4f电子态间的杂化是EuPdGe3晶体磁晶易轴方向沿c轴的原因。

First-principles calculations of the magnetic and electronic structure of EuPdGe3

This paper calculates the magnetic and electronic structure of EuPdGe3 using VASP package based on density functional theory to explore the ground state properties and magnetic easy axis direction. The results show that the magnetic ground state of EuPdGe3 is A-type antiferromagnetic and the magnetic easy axis along the c-axis direction. By the electronic structure and crystal structure analysis, the hybridization between Ge2 4p with Eu 4f is the causes of the magnetic easy axis direction along c-axis of EuPdGe3.