论文标题
在Al掺杂的LAMNO3中调整磁性景观：实验和计算透视图
Tailoring the magnetic landscape in Al-doped LaMnO3: An experimental and computational perspective
论文作者
论文摘要
我们从实验的角度提出了合成，结构和磁性。然后，我们通过研究第一个原理密度功能理论（DFT）和蒙特卡洛模拟的Al掺杂LAMNO3的电子和磁性能来验证我们的实验观察。我们合成了Laalxmn1-XO3（x = 0.05，0.15，0.25），并进行了XRD数据的Rietveld细化以确定晶格参数。为了看到Mn-Ion的混合价，我们进行了25％Al掺杂材料的XPS。磁研究显示了这些材料的铁磁过渡。使用XRD改进值，我们完成了DFT计算。蒙特卡洛模拟已经通过各向异性ISING模型进行了分析磁过渡的起源。我们已经确定了DFT计算的各向异性和相互作用常数。
We have presented the synthesis, structural, and magnetic properties from the experimental point of view. Then we verified our experimental observation by studying the electronic and magnetic properties of Al-doped LaMnO3 from the first principle density functional theory (DFT) and Monte-Carlo simulation. We have synthesized the LaAlxMn1-xO3 (x= 0.05, 0.15, 0.25) and performed the Rietveld refinement of XRD data to determine the lattice parameters. To see the mixed valance of Mn-ion, we performed the XPS of 25% Al-doped material. The magnetic study shows the ferromagnetic transition of these materials. Using XRD refinement values, we have completed the DFT calculations. The Monte Carlo simulation has been done through the anisotropic Ising model to analyze the origin of magnetic transition. We have determined the anisotropy and the interaction constants from the DFT calculations.
