Magnetic ordering and exchange interactions in multiferroic GaFeO3
Magnetic ordering and exchange interactions in multiferroic GaFeO3
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DOI：
10.1103/physrevb.75.060404
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发表时间：
2007-02-01
影响因子：
3.7
通讯作者：
Yu, Jaejun
中科院分区：
文献类型：
--
作者：
Han, Myung Joon;Ozaki, Taisuke;Yu, Jaejun
我们报告我们的第一性原理计算的多铁性GaFeO3。不同自旋和结构构型的总能量结果表明，GaFeO3在理想结构下的基态是反铁磁的，但在八面体Ga位和Fe位之间可能存在Fe和Ga原子的位序无序，这与之前的实验观察一致。检查在Ga或Fe网站在GaFeO 3中的Fe原子之间的交换相互作用，我们得出结论，在实验中观察到的净磁矩可能来自Fe原子占据Ga网站。尽管在GaFeO 3中Fe离子的d（5）构型，发现存在显著的轨道磁矩，并且它们的起源归因于氧八面体的局部畸变以及系统中存在的Fe偏心。
We report our first-principles calculations on multiferroic GaFeO3. The total energy results for different spin and structural configurations reveal that the ground state of GaFeO3 in its ideal structure is antiferromagnetic but it is likely to have a possible site disorder of Fe and Ga atoms between octahedral Ga sites and Fe sites, which is consistent with previous experimental observations. Examining the exchange interactions among Fe atoms at either Ga or Fe sites in GaFeO3, we conclude that the net magnetic moments observed in experiments may arise from Fe atoms occupying the Ga sites. Despite the d(5) configuration of Fe ions in GaFeO3, significant orbital magnetic moments are found to exist and their origin is attributed to the local distortion of oxygen octahedra as well as the Fe off-centering present in the system.