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首页> 外文期刊>Acta Crystallographica, Section B. Structural science, crystal engineering and materials >Structural investigations in BaFe_(2-x)Ru_xAs_2 as a function of Ru and temperature
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Structural investigations in BaFe_(2-x)Ru_xAs_2 as a function of Ru and temperature

机译：BaFe_（2-x）Ru_xAs_2中作为Ru和温度的函数的结构研究

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摘要

We present the results of synchrotron X-ray diffraction (XRD) measurements on powdered single-crystal samples of BaFe_(2-x)Ru_xAs_2, as a function of Ru content, and as a function of temperature, across the spin-density wave transition in BaFe_(1.9)Ru_(0.1)As_2. The Rietveld refinements reveal that with Ru substitution, while the a-axis increases, the c-axis decreases. In addition, the variation of positional coordinates of As (z_(As)), the Fe-As bond length and the As-Fe-As bond angles have also been determined. In the sample with x = 0.1, temperature-dependent XRD measurements indicate that the orthorhombicity shows the characteristic increase with a decrease in temperature, below the magnetic transition. It is seen that the c-axis, the As-Fe-As bond angles, Fe-As bond length and positional coordinates of the As show definite anomalies close to the structural transition. The observed anomalies in structural parameters are analysed in conjunction with restricted geometric optimization of the structure using ab initio electronic structure calculations.
机译：我们介绍了自旋密度波跃迁上BaFe_（2-x）Ru_xAs_2粉末状单晶样品的同步加速器X射线衍射（XRD）测量结果，作为Ru含量和温度的函数在BaFe_（1.9）Ru_（0.1）As_2中。 Rietveld的改进表明，用Ru替代，虽然a轴增加，但c轴减少。另外，还确定了As（z_（As）），Fe-As键长和As-Fe-As键角的位置坐标的变化。在x = 0.1的样品中，与温度有关的XRD测量表明，正交性表明，在低于磁性转变温度的情况下，正交特性随温度的降低而增加。可以看出，c轴，As-Fe-As键角，Fe-As键长和As的位置坐标显示出接近结构转变的明显异常。使用从头开始的电子结构计算，结合有限的结构几何优化来分析观察到的结构参数异常。

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