Ge_ xSe_{1-x}玻璃中中间相电子特征的理论与实验研究
Electronic Signature of the Intermediate Phase in Ge_xSe_{1-x} Glasses: A Joint Theoretical and Experimental Study
摘要：
对Ge_ xSe_{1-x}玻璃的拉曼光谱和量热研究为硫系玻璃和其它玻璃中存在中间相（IP）提供了证据。在这里，我们提出了X射线吸收近边结构（XANES）测量锗硒玻璃在IP组合物范围内，并检测IP的电子签名。从头算分子动力学（MD）为基础的模型，这些玻璃进行了讨论，和IP的原子的图片，根据模型和现有的实验。我们发现，这些模型再现详细的组成依赖的结构中的XANES测量，否则似乎正确地代表了IP附近的GeSe玻璃的结构。
英文摘要：
Raman and calorimetric studies on Ge_xSe_{1-x} glasses have provided evidence for the existence of the intermediate phase (IP) in chalcogenide and other glasses. Here, we present X-Ray Absorption Near Edge Structure (XANES) measurements on germanium selenide glasses in the IP composition range, and detect an electronic signature of the IP. Ab initio molecular dynamics (MD) based models of these glasses are discussed, and an atomistic picture of the IP, based upon the models and available experiments is presented. We show that these models reproduce detailed composition-dependent structure in the XANES measurements, and otherwise appear to properly represent the structure of the GeSe glasses near the IP.
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