论文标题
相关的蓝色颜料yin $ _ {1-x} $ mn $ _x $ o $ $ _3 $之间的晶体结构与光学特性之间的关系
Relation between crystal structure and optical properties in the correlated blue pigment YIn$_{1-x}$Mn$_x$O$_3$
论文作者
论文摘要
材料的特性和功能取决于其化学成分以及它们结晶的原子排列。例如，对于最近发现的颜料yin $ _ {1-x} $ mn $ _x $ o $ $ _3 $，例如，它被推测，其鲜艳的蓝色归因于异常的，三角形的双锥体，氧气的氧气配位。 Here, we demonstrate that, indeed, a direct correspondence between details of the local Mn environment and the pigment's blue color holds: Combining realistic many-body calculations (dynamical mean-field theory to treat the quasi-atomic Mn-multiplets at low doping x=0.08) with an effective medium description (Kubelka-Munk model to describe scattering in a milled pigment sample), we find that only a Mn-coordination polyhedra consisting在两个扭曲的氧金字塔中，导致与实验蓝色相称的弥散反射率。我们激励双锥体的变形有助于绕过原子选择规则，从而允许偶性$ d $ -d $ d $过渡并创建所需的两峰吸收概况。
A material's properties and functionalities are determined by its chemical constituents and the atomic arrangement in which they crystallize. For the recently discovered pigment YIn$_{1-x}$Mn$_x$O$_3$, for instance, it had been surmised that its bright blue color owes to an unusual, trigonal bipyramidal, oxygen coordination of the manganese impurities. Here, we demonstrate that, indeed, a direct correspondence between details of the local Mn environment and the pigment's blue color holds: Combining realistic many-body calculations (dynamical mean-field theory to treat the quasi-atomic Mn-multiplets at low doping x=0.08) with an effective medium description (Kubelka-Munk model to describe scattering in a milled pigment sample), we find that only a Mn-coordination polyhedra consisting of two distorted oxygen pyramids results in a diffuse reflectance commensurate with the experimental blue color. We motivate that the distortion of the bipyramid helps circumventing atomic selection rules, allowing for dipolar $d$-$d$ transitions and creating the desired two-peak absorption profile.
