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首页> 外文期刊>Journal of Physics, D. Applied Physics: A Europhysics Journal >Density functional theory based comparative study of electronic structures and magnetic properties of spinel ACr(2)O(4) (A = Mn, Fe, Co, Ni) compounds
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Density functional theory based comparative study of electronic structures and magnetic properties of spinel ACr(2)O(4) (A = Mn, Fe, Co, Ni) compounds

机译：基于密度泛函理论的尖晶石ACr（2）O（4）（A = Mn，Fe，Co，Ni）化合物的电子结构和磁性的比较研究

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摘要

Using the DFT+U method and generalized gradient approximation (GGA) we perform the first systematic study of the chromite series ACr(2)O(4) (A = Mn, Fe, Co, Ni) by computing their structural and magnetic properties. The results are analyzed by their electronic structures. We find that in spite of varying structural distortions, the electronic structures are very similar across the series. Such similarities are responsible for qualitative uniformities in their magnetic phases at low temperatures, as observed in the experiments. We find that the strong electron-electron correlation, along with competing magnetic exchange splitting and the crystal field splitting, are responsible for their electronic properties such as the electronic band gaps. Our results regarding the magnetic exchange parameters are in good agreement with the available results and show the relative importance of the pairwise exchange interactions in each of the compounds. The ground state magnetic spin structures and the ferrimagnetic transition temperatures obtained from these exchange parameters, in combination with a phenomenological theory, qualitatively agree with the experiments and other theoretical results.
机译：使用DFT + U方法和广义梯度近似（GGA），我们通过计算铬铁矿系列ACr（2）O（4）（A = Mn，Fe，Co，Ni）的结构和磁性能，进行了首次系统研究。通过其电子结构分析结果。我们发现，尽管结构失真有所不同，但整个系列的电子结构却非常相似。如在实验中观察到的，这种相似性导致低温下其磁相的定性均匀性。我们发现强电子-电子相关性，以及竞争的磁交换分裂和晶体场分裂，是造成其电子特性（例如电子带隙）的原因。我们关于磁交换参数的结果与可用结果高度吻合，并显示了每种化合物中成对交换相互作用的相对重要性。从这些交换参数获得的基态磁自旋结构和亚铁磁转变温度，结合现象学理论，在质量上与实验和其他理论结果一致。

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