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中文摘要：
基于广义梯度近似（GGA）的密度泛函理论（DFT）,通过构造铁磁（FM）,阻挫的三角非共线反铁磁（FAFM）、上上下下型共线反铁磁（邙邙邬邬AFM）三种不同磁性构型,从非共线磁性结构计算出发,优化了低温铜铁矿CuFeO2晶体材料的几何结构,研究了磁性结构对电子结构、能隙和磁矩等的作用.计算发现上上下下型反铁磁自旋排列能促进能隙形成,总能降低,磁矩增大.由于上上下下型反铁磁与阻挫三角非共线反铁磁相能量接近,外场的作用容易导致磁性结构相变到阻挫的三角反铁磁态,其电子态密度分布与X光发射光谱测得的结果一致,即具有高自旋的Fe离子3d电子自旋向上的子带中心位于Cu3d能态之下,O2p能态以上,而且配位场理论分析表明Fe离子3d态自旋向下的空轨道为铁电极化提供了有利的化学环境.
英文摘要：
Based on a non-collinear magnetic structure calculation,the magnetism,energy gap,and electronic structures of the triangular lattice antiferromagnetic delafossite CuFeO2 were investigated by density functional theory （DFT） within the generalized gradient approximation （GGA） approach.By producing three types of magnetic configurations including ferromagnetic （FM）,frustrated triangular non-collinear antiferromagnetic （FAFM）,and up-up-down-down collinear antiferromagnetic （↑↑↓↓AFM） ordering,a full optimization of the lattice parameters and internal coordinates was performed for the low temperature hexagonal structure.The calculations show that the up-up-down-down spin arrangement plays an important role in the formation of the band gap,the decrease in total energy and the increase in magnetic moment.Since a small difference exists between the total energy of the FAFM and ↑↑↓↓AFM phase,the ↑↑↓↓AFM easily undergoes a phase transition to the FAFM state when an external magnetic field is applied.Additionally,the electronic densities of states （DOS） in the ↑↑↓↓AFM phase qualitatively agrees with the results of X-ray emission spectra,that is,the Fe ion is in a high-spin state with the spectral weight of the Fe 3d spin-up band centered slightly below the Cu 3d but above the O 2p bands.Analysis with ligand field theory also indicates that the empty orbital of the Fe 3d spin-down provides a chemical environment favorable for ferroelectric polarization.
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