论文标题
在cumo $ _ {1-x} $ w $ _x $ o $ o $ _4 $实心解决方案w l $ _3 $ - resosonant X射线发射光谱的研究
Study of the thermochromic phase transition in CuMo$_{1-x}$W$_x$O$_4$ solid solutions at the W L$_3$-edge by resonant X-ray emission spectroscopy
论文作者
论文摘要
polycrystalline cumo $ _ {1-x} $ w $ _x $ o $ _4 $ $ _4 $通过谐振X射线发射光谱（RXES）在w l $ _3 $ - edge上进行了遵循潮汐本地原子和电气结构的变化，以遵循热量和电流的变体，以遵循热量和电流的变体。使用从头算计算来解释实验结果。从RXES平面的分析中获得了5D（W）态的晶体场分裂参数，并用于评估钨原子的配位。成功采用了与温度相关的RXES测量结果来确定$α$和$γ$相之间结构相变的滞后行为。发现在整个研究的温度范围（90-420 K）中，钨离子具有八面体配位，而冷却后，它们的协调从四面体变为八面体的变化（$ x $ <= 0.15）。然而，发现在室温下以$ x $ <0.15的价格在八面体环境中发现了一些钨离子。所获得的结果与这些固体溶液中的颜色变化很好地相关。
Polycrystalline CuMo$_{1-x}$W$_x$O$_4$ solid solutions were studied by resonant X-ray emission spectroscopy (RXES) at the W L$_3$-edge to follow a variation of the tungsten local atomic and electronic structures across thermochromic phase transition as a function of sample composition and temperature. The experimental results were interpreted using ab initio calculations. The crystal-field splitting parameter for the 5d(W)-states was obtained from the analysis of the RXES plane and was used to evaluate the coordination of tungsten atoms. Temperature-dependent RXES measurements were successfully employed to determine the hysteretic behaviour of the structural phase transition between the $α$ and $γ$ phases in CuMo$_{1-x}$W$_x$O$_4$ solid solutions on cooling and heating, even at low ($x$<0.10) tungsten content. It was found that tungsten ions have octahedral coordination for in the whole studied temperature range (90-420 K), whereas their coordination changes from tetrahedral to octahedral upon cooling for smaller ($x$ <= 0.15) tungsten content. Nevertheless, some amount of tungsten ions was found to co-exists in the octahedral environment at room temperature for $x$<0.15. The obtained results correlate well with the color change in these solid solutions.
