论文标题
(1-X)lafeo3.xlamno3实溶液的PBNM到R3-C相变,由于结构的修饰,Fe-Mn的八面体倾斜和价状态
Pbnm to R3-c phase transformation in (1-x)LaFeO3.xLaMnO3 solid solution due to modifications in structure, octahedral tilt and valence states of Fe-Mn
论文作者
论文摘要
首次报道了(1-X)LaFeo3.xlamno3(LFO-LMO)实心溶液的理论支持的实验研究,这是第一次报道,这揭示了X = 0.625的化学组成,从PBNM和R3-C相进行了相变。使用X射线光电子光谱(XPS),拉曼和X射线衍射(XRD)测量和密度功能理论(DFT)计算,对八面体失真和相变的相关性进行了广泛研究。对结构晶格参数,键长,键角的详细研究,得到了价状态和电子性质研究的支持。以上所有参数均显示与相变的相关修改。 BO6八面体的失真和倾斜是根据不同的Fe:Mn含量的函数研究的,并通过Glazer表示从精制的晶体学信息文件(CIF)表示。从中央非倾斜位置倾斜的角度也显示出与相变的相关修饰。阳离子的价状态和大小会影响八面体倾斜。八面体体积减小,因为整个钙钛矿结构相对扁平,而Mn含量的增加表示BO6八面体和La8o6笼的扁平化。对振动特性进行了实验研究,并由DFT声子计算支持,详细介绍了位移模式(特征向量),揭示了对化合物的晶状体动力学的相当深刻的见解。在实验中研究了带性能中的光电子修饰,并用理论支持。因此,该手稿是对LFO-LMO固体溶液的结构相关相变的深入分析。
A theoretically supported experimental study of the (1-x)LaFeO3.xLaMnO3 (LFO-LMO) solid solution is being reported for the first time which reveals a phase transformation from the Pbnm and R3-c phase at a chemical composition of x=0.625. Correlation of octahedral distortion and phase transition was extensively investigated using x-ray photoelectron spectroscopy (XPS), Raman and x-ray diffraction (XRD) measurements and density functional theory (DFT) calculation. A detailed study of the structural lattice parameters, bond lengths, bond angles have been done, supported by valence state and electronic properties studies. All the above parameters show a correlated modification to the phase transition. The distortion and tilting of the BO6 octahedra has been studied as a function of different Fe:Mn content and expressed by Glazer representation from the refined Crystallographic Information Files (CIF). The angle of tilting from the central non-tilted position also shows a correlated modification with the phase transformation. The valence state and size of cations influences the octahedral tilting. Octahedral volume is reduced as the entire perovskite structure is relatively flattened with increasing Mn-content implying a flattening of both the BO6 octahedra and the La8O6 cage. The vibrational properties were studied experimentally and supported by DFT phonon calculations, detailing the displacement pattern (eigen vectors) revealing considerable insight into the lattice dynamics of the compounds. The optoelectronic modifications in the band properties were studied experimentally and supported with theory. Hence, this manuscript is a in-depth analysis of the structure correlated phase transition of the LFO-LMO solid solution.