第一性原理计算计算化学计量比LiFeAs的条纹反铁磁有序和电子性质
Striped antiferromagnetic order and electronic properties of stoichiometric LiFeAs from first-principles calculations
摘要：
我们采用第一性原理方法研究了化学计量比LiFeAs的结构、电子和磁性。通过比较所有可能的磁序的总能量，我们找到了磁基态。我们计算的Li和As的内部位置与实验符合得很好。结果表明，化学计量比的LiFeAs具有与其他FeAs基母体化合物和四元FeSe几乎相同的条纹状反铁磁自旋序，在有限温度下没有观察到磁性相变的实验事实归因于微小的层间自旋耦合。
英文摘要：
We investigate the structural, electronic, and magnetic properties of stoichiometric LiFeAs by using state-of-the-arts first-principles method. We find the magnetic ground-state by comparing the total energies among all the possible magnetic orders. Our calculated internal positions of Li and As are in good agreement with experiment. Our results show that stoichiometric LiFeAs has almost the same striped antiferromagnetic spin order as other FeAs-based parent compounds and tetragonal FeSe do, and the experimental fact that no magnetic phase transition has been observed at finite temperature is attributed to the tiny inter-layer spin coupling.
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