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首页> 外文期刊>Solid State Communications >The electronic structure and magnetic properties of metallic antiferromagnetic Co[(CH_3PO_3)(H_2O)] studied by first-principles calculations
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The electronic structure and magnetic properties of metallic antiferromagnetic Co[(CH_3PO_3)(H_2O)] studied by first-principles calculations

机译：第一性原理研究金属反铁磁Co [（CH_3PO_3）（H_2O）]的电子结构和磁性

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摘要

The electronic structure, the metallic and magnetic properties of metal phosphonate Co[(CH_3PO_3)(H_2O)] have been studied by first-principles calculations, which were based on the density-functional theory (DFT) and the full potential linearized augmented plane wave (FPLAPW) method. The total energy, the spin magnetic moments and the density of the states (DOS) were all calculated. The calculations reveal that the compound Co[(CH_3PO_3)(H_2O)] has a stable metallic antiferromagnetic (AFM) ground state and a half-metallic ferromagnetic (FM) metastable state. Based on the spin distribution obtained from calculations, it is found that the spin magnetic moment of the compound is mainly from the Co~(2+), with some small contributions from the oxygen, carbon and phosphorus atoms, and the spin magnetic moment per molecule is 5.000 μ_B, which is in good agreement with the experimental results.
机译：通过基于密度泛函理论（DFT）和全势线性化增强平面波的第一性原理计算研究了金属膦酸酯Co [（CH_3PO_3）（H_2O）]的电子结构，金属和磁性。 （FPLAPW）方法。计算了总能量，自旋磁矩和状态密度（DOS）。计算表明，化合物Co [（CH_3PO_3）（H_2O）]具有稳定的金属反铁磁（AFM）基态和半金属铁磁（FM）亚稳态。根据计算得出的自旋分布，发现化合物的自旋磁矩主要来自Co〜（2+），而氧，碳和磷原子以及自旋磁矩的贡献很小。分子为5.000μB，与实验结果吻合良好。

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