论文标题
Cutic Fe $ _3 $ o $ $ _4 $ in DFT+U计算的Frenkel对形成能
Frenkel pair formation energy for cubic Fe$_3$O$_4$ in DFT+U calculations
论文作者
论文摘要
从磁铁矿的立方相中的点缺陷的概念建模面临两个问题：立方结构在Verwey温度下方不稳定，并且在立方相的电子结构上没有共识（如果有带隙，应考虑到波浪的对称性类型，以及如何描述强电子互相关）。在本文中，我们表明，对带隙和Frenkel对形成能量的实验数据与第一原理计算的比较允许确定一致的DFT+U Cubic Fe $ _3 $ o $ $ $ _4 $的DFT+U模型。
Ab initio modelling of point defects in the cubic phase of magnetite faces two problems: the cubic structure becomes unstable below the Verwey temperature and there is no consensus on the electronic structure of the cubic phase (if there is a band gap, what type of symmetry of the wavefunction should be considered and how to describe strong electronic correlations). In this paper, we show that the comparison of the experimental data on the band gap and the Frenkel pair formation energy with the first-principles calculations allows to determine a consistent DFT+U model of cubic Fe$_3$O$_4$.
