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首页> 外文期刊>Physical review >Origin of high Neel temperature in the low coordination number system AFeO_2 (A = K and Rb)
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Origin of high Neel temperature in the low coordination number system AFeO_2 (A = K and Rb)

机译：低配位数系统AFeO_2（A = K和Rb）中高尼尔温度的起源

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摘要

To explore the origin of high Neel temperature (T_N=930 K) of KFeO_2, which has only 4 coordination number, we have investigated electronic structures and magnetic properties of ,AFeO_2 (A=K and Rb) by employing the first-principles band-structure method and the Monte Carlo simulation. We have confirmed the observed antiferromagnetic (AFM) ground state of KFeO_2, and obtained nearly identical electronic structures for KFeO_2 and RbFeO_2. We have found that AFeO_2 (A=K and Rb) have the strong covalent-bonding nature between O 2p and Fe 3d states, which produces the large kinetic superexchange interaction between Fe ions and high T_N. The calculated T_N of KFeO_2 (804 K) is in good agreement with experiment, suggesting that the strong AFM superexchange interaction compensates the low coordination number in KFeO_2. The estimated T_N of RbFeO_2 (821 K) is predicted to be even higher than that of KFeO_2 due to the larger Fe-O-Fe bond angle in RbFeO_2.
机译：为了探索只有4个配位数的KFeO_2的高Neel温度（T_N = 930 K）的起源，我们通过采用第一性原理能带-AFeO_2（A = K和Rb）研究了电子结构和磁性结构方法和蒙特卡洛模拟。我们已经确认了观察到的KFeO_2的反铁磁（AFM）基态，并且获得了KFeO_2和RbFeO_2几乎相同的电子结构。我们发现AFeO_2（A = K和Rb）在O 2p和Fe 3d态之间具有很强的共价键性质，从而在Fe离子和高T_N之间产生大的动力学超交换相互作用。计算得出的KFeO_2（804 K）的T_N与实验吻合良好，表明强AFM超交换相互作用补偿了KFeO_2中的低配位数。由于RbFeO_2中较大的Fe-O-Fe键角，预计RbFeO_2的估计T_N（821 K）甚至比KFeO_2高。

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